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

C25H38N6O2 — CID 134804378

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1
InChIInChI=1S/C25H38N6O2/c1-28-10-12-29(13-11-28)9-3-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-2-5-24(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
InChIKeyFUWQFDCJZCOGSC-KITAHSCOSA-N
MW454.62 g/mol
LogP1.29
Rot. Bonds6

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

N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (PubChem CID 134804378) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
PubChem CID134804378
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1
InChIInChI=1S/C25H38N6O2/c1-28-10-12-29(13-11-28)9-3-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-2-5-24(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
InChIKeyFUWQFDCJZCOGSC-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide (CID 134804378) is N-[3-(4-methylpiperazin-1-yl)propyl]-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-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is CN1CCN(CCCNC(=O)c2ccc(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)nc2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
The InChIKey is FUWQFDCJZCOGSC-KITAHSCOSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-28-10-12-29(13-11-28)9-3-8-26-25(33)20-6-7-23(27-15-20)30-16-19-14-21(18-30)22-4-2-5-24(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-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-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-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134804378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).