2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide

C43H53N7O2 — CID 123658311

IUPAC2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
SMILESCN(CCN1CCCNCC1)C(=O)c1cccc(CNc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H53N7O2/c1-48(26-27-49-22-9-19-44-21-25-49)43(52)35-13-7-10-32(28-35)31-46-39-17-16-36(50-23-5-2-6-24-50)30-38(39)41-29-34(18-20-45-41)42(51)47-40-15-8-12-33-11-3-4-14-37(33)40/h3-4,7,10-11,13-14,16-18,20,28-30,40,44,46H,2,5-6,8-9,12,15,19,21-27,31H2,1H3,(H,47,51)
InChIKeyMVVYHCXDFXLKSU-UHFFFAOYSA-N
MW699.94 g/mol
LogP6.53
Rot. Bonds11

About 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide

2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide (PubChem CID 123658311) has the molecular formula C43H53N7O2 and a molecular weight of 699.94 g/mol. Its IUPAC name is 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
PubChem CID123658311
Molecular FormulaC43H53N7O2
Molecular Weight699.94 g/mol
Exact Mass699.43
IUPAC Name2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
SMILESCN(CCN1CCCNCC1)C(=O)c1cccc(CNc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H53N7O2/c1-48(26-27-49-22-9-19-44-21-25-49)43(52)35-13-7-10-32(28-35)31-46-39-17-16-36(50-23-5-2-6-24-50)30-38(39)41-29-34(18-20-45-41)42(51)47-40-15-8-12-33-11-3-4-14-37(33)40/h3-4,7,10-11,13-14,16-18,20,28-30,40,44,46H,2,5-6,8-9,12,15,19,21-27,31H2,1H3,(H,47,51)
InChIKeyMVVYHCXDFXLKSU-UHFFFAOYSA-N
XLogP6.53
TPSA92.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide with MolForge

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Related Compounds

3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
CID 66587567
tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123287719
methyl 1-[[3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylate
CID 66588166
1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 66587662
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097
1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
CID 87924248
1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 144837019
tert-butyl 3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoate
CID 66586888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide (CID 123658311) is 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide is CN(CCN1CCCNCC1)C(=O)c1cccc(CNc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?
The InChIKey is MVVYHCXDFXLKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N7O2/c1-48(26-27-49-22-9-19-44-21-25-49)43(52)35-13-7-10-32(28-35)31-46-39-17-16-36(50-23-5-2-6-24-50)30-38(39)41-29-34(18-20-45-41)42(51)47-40-15-8-12-33-11-3-4-14-37(33)40/h3-4,7,10-11,13-14,16-18,20,28-30,40,44,46H,2,5-6,8-9,12,15,19,21-27,31H2,1H3,(H,47,51).
What are the key properties of 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide has a molecular weight of 699.94 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 123658311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).