N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C27H39N5O2 — CID 118422512

IUPACN-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESO=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(Cc4ccccc4O)CC3)CC2)N1
InChIInChI=1S/C27H39N5O2/c33-25-7-2-1-5-22(25)20-30-15-11-23(12-16-30)31-13-4-14-32(18-17-31)26-8-3-6-24(29-26)27(34)28-19-21-9-10-21/h1-3,5-8,21,23,26,29,33H,4,9-20H2,(H,28,34)
InChIKeyCFMVSEXOGCNZRU-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.26
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422512) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422512
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC NameN-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESO=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(Cc4ccccc4O)CC3)CC2)N1
InChIInChI=1S/C27H39N5O2/c33-25-7-2-1-5-22(25)20-30-15-11-23(12-16-30)31-13-4-14-32(18-17-31)26-8-3-6-24(29-26)27(34)28-19-21-9-10-21/h1-3,5-8,21,23,26,29,33H,4,9-20H2,(H,28,34)
InChIKeyCFMVSEXOGCNZRU-UHFFFAOYSA-N
XLogP2.26
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422510
N-(cyclopropylmethyl)-2-[4-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422380
N-(cyclopropylmethyl)-2-(3,10-diazabicyclo[4.3.1]decan-3-yl)-1,2-dihydropyridine-6-carboxamide
CID 118422472
N-phenyl-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422383
N-(cyclopropylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 56874677
6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 167643277
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 119879602
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
CID 118887253
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
N-(cyclopropylmethyl)-2-[2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetamide;hydrochloride
CID 120967808
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422512) is N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is O=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(Cc4ccccc4O)CC3)CC2)N1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is CFMVSEXOGCNZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2/c33-25-7-2-1-5-22(25)20-30-15-11-23(12-16-30)31-13-4-14-32(18-17-31)26-8-3-6-24(29-26)27(34)28-19-21-9-10-21/h1-3,5-8,21,23,26,29,33H,4,9-20H2,(H,28,34).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).