tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C30H40BrN5O4 — CID 77190875

IUPACtert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21
InChIInChI=1S/C30H40BrN5O4/c1-30(2,3)40-29(38)33-24(17-21-8-10-23(31)11-9-21)18-27(37)35-14-5-7-22(20-35)28-34-25-12-13-32-19-26(25)36(28)15-6-16-39-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,33,38)
InChIKeyCAAPZTHSRKDLCG-UHFFFAOYSA-N
MW614.59 g/mol
LogP5.46
Rot. Bonds10

About tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 77190875) has the molecular formula C30H40BrN5O4 and a molecular weight of 614.59 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID77190875
Molecular FormulaC30H40BrN5O4
Molecular Weight614.59 g/mol
Exact Mass613.23
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21
InChIInChI=1S/C30H40BrN5O4/c1-30(2,3)40-29(38)33-24(17-21-8-10-23(31)11-9-21)18-27(37)35-14-5-7-22(20-35)28-34-25-12-13-32-19-26(25)36(28)15-6-16-39-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,33,38)
InChIKeyCAAPZTHSRKDLCG-UHFFFAOYSA-N
XLogP5.46
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-Bromo-5-methyl-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3,5-dihydro-pyrido[3,4-b][1,4]diazepin-4-one
CID 10004469
methyl N-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10550858
3-(4-Aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 10928775
ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 11005105
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
8-Bromo-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-pyrido[3,4-b][1,4]diazepin-2-one
CID 9981039
8-Bromo-1-methyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-pyrido[3,4-b][1,4]diazepin-2-one
CID 10367028
8-Bromo-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3,5-dihydro-pyrido[3,4-b][1,4]diazepin-4-one
CID 10433727
(R)-tert-butyl 1-oxo-3-phenyl-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)propan-2-ylcarbamate
CID 44447279
methyl N-[3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10502282
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CID 45141635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 77190875) is tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is CAAPZTHSRKDLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN5O4/c1-30(2,3)40-29(38)33-24(17-21-8-10-23(31)11-9-21)18-27(37)35-14-5-7-22(20-35)28-34-25-12-13-32-19-26(25)36(28)15-6-16-39-4/h8-13,19,22,24H,5-7,14-18,20H2,1-4H3,(H,33,38).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 614.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77190875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).