N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C24H39N5O2 — CID 118422402

IUPACN-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESO=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(C4CCOC4)CC3)CC2)N1
InChIInChI=1S/C24H39N5O2/c30-24(25-17-19-5-6-19)22-3-1-4-23(26-22)29-11-2-10-27(14-15-29)20-7-12-28(13-8-20)21-9-16-31-18-21/h1,3-4,19-21,23,26H,2,5-18H2,(H,25,30)
InChIKeyXMQVCWJHTQOVAG-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.14
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422402) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422402
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC NameN-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESO=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(C4CCOC4)CC3)CC2)N1
InChIInChI=1S/C24H39N5O2/c30-24(25-17-19-5-6-19)22-3-1-4-23(26-22)29-11-2-10-27(14-15-29)20-7-12-28(13-8-20)21-9-16-31-18-21/h1,3-4,19-21,23,26H,2,5-18H2,(H,25,30)
InChIKeyXMQVCWJHTQOVAG-UHFFFAOYSA-N
XLogP1.14
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422402) is N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is O=C(NCC1CC1)C1=CC=CC(N2CCCN(C3CCN(C4CCOC4)CC3)CC2)N1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is XMQVCWJHTQOVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c30-24(25-17-19-5-6-19)22-3-1-4-23(26-22)29-11-2-10-27(14-15-29)20-7-12-28(13-8-20)21-9-16-31-18-21/h1,3-4,19-21,23,26H,2,5-18H2,(H,25,30).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[1-(oxolan-3-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).