benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate

C63H87BrN12O9 — CID 158403197

IUPACbenzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCNCC1.CN(C)C(=O)c1cc(Br)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H28N4O3.C19H30N4O3.C14H20N2O2.C8H9BrN2O/c1-24(2)21(27)20-15-19(9-12-23-20)26-13-10-18(11-14-26)25(3)22(28)29-16-17-7-5-4-6-8-17;1-19(2,3)26-18(25)22(6)14-8-11-23(12-9-14)15-7-10-20-16(13-15)17(24)21(4)5;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-11(2)8(12)7-5-6(9)3-4-10-7/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3;7,10,13-14H,8-9,11-12H2,1-6H3;2-6,13,15H,7-11H2,1H3;3-5H,1-2H3
InChIKeyGYIWXGCRUJDPIG-UHFFFAOYSA-N
MW1236.37 g/mol
LogP9.19
Rot. Bonds12

About benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate

benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 158403197) has the molecular formula C63H87BrN12O9 and a molecular weight of 1236.37 g/mol. Its IUPAC name is benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID158403197
Molecular FormulaC63H87BrN12O9
Molecular Weight1236.37 g/mol
Exact Mass1234.59
IUPAC Namebenzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCNCC1.CN(C)C(=O)c1cc(Br)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H28N4O3.C19H30N4O3.C14H20N2O2.C8H9BrN2O/c1-24(2)21(27)20-15-19(9-12-23-20)26-13-10-18(11-14-26)25(3)22(28)29-16-17-7-5-4-6-8-17;1-19(2,3)26-18(25)22(6)14-8-11-23(12-9-14)15-7-10-20-16(13-15)17(24)21(4)5;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-11(2)8(12)7-5-6(9)3-4-10-7/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3;7,10,13-14H,8-9,11-12H2,1-6H3;2-6,13,15H,7-11H2,1H3;3-5H,1-2H3
InChIKeyGYIWXGCRUJDPIG-UHFFFAOYSA-N
XLogP9.19
TPSA206.73 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.37
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

Benzyl {7-bromo-2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]quinolin-3-yl}carbamate
CID 86726911
benzyl N-[7-bromo-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 129214197
benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 140647747
benzyl N-[7-bromo-2-[[4-[(5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]quinolin-3-yl]carbamate
CID 144668511
4-[(2-Dimethylcarbamoyl-pyridin-4-ylamino)-methyl]-piperidine-1-carboxylic acid benzyl ester
CID 23577285
benzyl N-[4-[(3S)-2,5-dioxo-1-propyl-9-(pyridine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
CID 69839635
Benzyl [(3S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-7-bromoquinolin-2-yl)carbonyl]amino}pyridin-4-yl)piperidin-3-yl]carbamate
CID 86726859
Benzyl (7-bromo-2-{[(4-{(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-methylpiperidin-1-yl}pyridin-3-yl)amino]carbonyl}quinolin-3-yl)carbamate
CID 86726913
tert-Butyl methyl [(3R,4S,5S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-7-bromoquinolin-2-yl)carbonyl]amino}pyridin-4-yl)-5-methylpiperidine-3, 4-diyl]biscarbamate
CID 86726961
1-benzoyl-N-pyridin-4-ylpiperidine-4-carboxamide;benzyl 4-(pyridin-4-ylcarbamoyl)piperidine-1-carboxylate
CID 117953542
benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate
CID 123543798
tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 130442212

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate (CID 158403197) is benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1CCNCC1.CN(C)C(=O)c1cc(Br)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)ccn1.CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)ccn1.
What is the InChIKey of benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is GYIWXGCRUJDPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C19H30N4O3.C14H20N2O2.C8H9BrN2O/c1-24(2)21(27)20-15-19(9-12-23-20)26-13-10-18(11-14-26)25(3)22(28)29-16-17-7-5-4-6-8-17;1-19(2,3)26-18(25)22(6)14-8-11-23(12-9-14)15-7-10-20-16(13-15)17(24)21(4)5;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-11(2)8(12)7-5-6(9)3-4-10-7/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3;7,10,13-14H,8-9,11-12H2,1-6H3;2-6,13,15H,7-11H2,1H3;3-5H,1-2H3.
What are the key properties of benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 1236.37 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;4-bromo-N,N-dimethylpyridine-2-carboxamide;tert-butyl N-[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 158403197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).