(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H31N5O3 — CID 134804201

IUPAC(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C23H31N5O3/c1-16-5-6-18(12-24-16)22(30)25-7-9-26(10-8-25)23(31)27-13-17-11-19(15-27)20-3-2-4-21(29)28(20)14-17/h5-6,12,17,19-20H,2-4,7-11,13-15H2,1H3/t17?,19?,20-/m1/s1
InChIKeyKILKQYPDZNTYSD-LYBXBRPPSA-N
MW425.53 g/mol
LogP1.60
Rot. Bonds1

About (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804201) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804201
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C23H31N5O3/c1-16-5-6-18(12-24-16)22(30)25-7-9-26(10-8-25)23(31)27-13-17-11-19(15-27)20-3-2-4-21(29)28(20)14-17/h5-6,12,17,19-20H,2-4,7-11,13-15H2,1H3/t17?,19?,20-/m1/s1
InChIKeyKILKQYPDZNTYSD-LYBXBRPPSA-N
XLogP1.60
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804351
11-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610610
(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195428
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195206
(1S,2S,9R)-11-(2-methylimidazo[1,2-a]pyridine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 70767570
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
(2R)-11-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804657
(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153798
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195686
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 134804376

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804201) is (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cn1.
What is the InChIKey of (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is KILKQYPDZNTYSD-LYBXBRPPSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-16-5-6-18(12-24-16)22(30)25-7-9-26(10-8-25)23(31)27-13-17-11-19(15-27)20-3-2-4-21(29)28(20)14-17/h5-6,12,17,19-20H,2-4,7-11,13-15H2,1H3/t17?,19?,20-/m1/s1.
What are the key properties of (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 425.53 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).