N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide

C22H39N5O — CID 118422448

IUPACN-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide
SMILESCCN1CCC(N2CCCN(C3CCC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C22H39N5O/c1-2-25-13-9-19(10-14-25)26-11-4-12-27(16-15-26)21-6-3-5-20(24-21)22(28)23-17-18-7-8-18/h5,18-19,21,24H,2-4,6-17H2,1H3,(H,23,28)
InChIKeyCTBBZTWZLCUWLZ-UHFFFAOYSA-N
MW389.59 g/mol
LogP1.60
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide

N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide (PubChem CID 118422448) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide
PubChem CID118422448
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC NameN-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide
SMILESCCN1CCC(N2CCCN(C3CCC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C22H39N5O/c1-2-25-13-9-19(10-14-25)26-11-4-12-27(16-15-26)21-6-3-5-20(24-21)22(28)23-17-18-7-8-18/h5,18-19,21,24H,2-4,6-17H2,1H3,(H,23,28)
InChIKeyCTBBZTWZLCUWLZ-UHFFFAOYSA-N
XLogP1.60
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide (CID 118422448) is N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide is CCN1CCC(N2CCCN(C3CCC=C(C(=O)NCC4CC4)N3)CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide?
The InChIKey is CTBBZTWZLCUWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-2-25-13-9-19(10-14-25)26-11-4-12-27(16-15-26)21-6-3-5-20(24-21)22(28)23-17-18-7-8-18/h5,18-19,21,24H,2-4,6-17H2,1H3,(H,23,28).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide has a molecular weight of 389.59 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2,3,4-tetrahydropyridine-6-carboxamide is sourced from PubChem (CID 118422448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).