N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide

C33H42N6O3 — CID 145020833

IUPACN-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide
SMILESCNC=O.COC(C)(C)CN(c1ccnc(NC(=O)c2ccc(C3CCNCC3)cc2)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C31H37N5O2.C2H5NO/c1-31(2,38-4)21-36(26-9-10-28-25(19-26)14-18-35(28)3)27-13-17-33-29(20-27)34-30(37)24-7-5-22(6-8-24)23-11-15-32-16-12-23;1-3-2-4/h5-10,13-14,17-20,23,32H,11-12,15-16,21H2,1-4H3,(H,33,34,37);2H,1H3,(H,3,4)
InChIKeyBJTWNFPJYUXCDH-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.22
Rot. Bonds9

About N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide

N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide (PubChem CID 145020833) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide.

Molecular Properties

Compound NameN-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide
PubChem CID145020833
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC NameN-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide
SMILESCNC=O.COC(C)(C)CN(c1ccnc(NC(=O)c2ccc(C3CCNCC3)cc2)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C31H37N5O2.C2H5NO/c1-31(2,38-4)21-36(26-9-10-28-25(19-26)14-18-35(28)3)27-13-17-33-29(20-27)34-30(37)24-7-5-22(6-8-24)23-11-15-32-16-12-23;1-3-2-4/h5-10,13-14,17-20,23,32H,11-12,15-16,21H2,1-4H3,(H,33,34,37);2H,1H3,(H,3,4)
InChIKeyBJTWNFPJYUXCDH-UHFFFAOYSA-N
XLogP5.22
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)benzamide;N-methylformamide
CID 145020845
N-[4-[2-methoxyethyl-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)benzamide
CID 145020862
ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 145020851
4-(1-ethylpiperidin-4-yl)-N-[4-[3-methoxypropyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide
CID 145020757
5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901203
5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide
CID 118901172
5-[2-methoxyethyl-[2-[[4-(1-propan-2-ylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118900989
5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118900987
5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 145020875
6-methoxy-N-methyl-5-[[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]oxy]indole-1-carboxamide
CID 90343905
5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901009
tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 118901067

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide?
The IUPAC name of N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide (CID 145020833) is N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide.
What is the SMILES notation for N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide?
The canonical SMILES for N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide is CNC=O.COC(C)(C)CN(c1ccnc(NC(=O)c2ccc(C3CCNCC3)cc2)c1)c1ccc2c(ccn2C)c1.
What is the InChIKey of N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide?
The InChIKey is BJTWNFPJYUXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2.C2H5NO/c1-31(2,38-4)21-36(26-9-10-28-25(19-26)14-18-35(28)3)27-13-17-33-29(20-27)34-30(37)24-7-5-22(6-8-24)23-11-15-32-16-12-23;1-3-2-4/h5-10,13-14,17-20,23,32H,11-12,15-16,21H2,1-4H3,(H,33,34,37);2H,1H3,(H,3,4).
What are the key properties of N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide?
N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide has a molecular weight of 570.74 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxy-2-methylpropyl)-(1-methylindol-5-yl)amino]-2-pyridinyl]-4-piperidin-4-ylbenzamide;N-methylformamide is sourced from PubChem (CID 145020833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).