N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide

C25H38N6O2 — CID 134804480

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1
InChIInChI=1S/C25H38N6O2/c1-2-28-10-12-29(13-11-28)9-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-3-5-24(32)31(22)17-19/h6-7,15,19,21-22H,2-5,8-14,16-18H2,1H3,(H,26,33)/t19?,21?,22-/m1/s1
InChIKeyFHHKBTBRNOQPHV-KITAHSCOSA-N
MW454.62 g/mol
LogP1.29
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (PubChem CID 134804480) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
PubChem CID134804480
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1
InChIInChI=1S/C25H38N6O2/c1-2-28-10-12-29(13-11-28)9-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-3-5-24(32)31(22)17-19/h6-7,15,19,21-22H,2-5,8-14,16-18H2,1H3,(H,26,33)/t19?,21?,22-/m1/s1
InChIKeyFHHKBTBRNOQPHV-KITAHSCOSA-N
XLogP1.29
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (CID 134804480) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is CCN1CCN(CCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The InChIKey is FHHKBTBRNOQPHV-KITAHSCOSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-2-28-10-12-29(13-11-28)9-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-3-5-24(32)31(22)17-19/h6-7,15,19,21-22H,2-5,8-14,16-18H2,1H3,(H,26,33)/t19?,21?,22-/m1/s1.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134804480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).