(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H32N4O3 — CID 110195206

IUPAC(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc(C(=O)N2CCC(N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C23H32N4O3/c1-30-21-6-5-17(12-24-21)23(29)25-9-7-19(8-10-25)26-13-16-11-18(15-26)20-3-2-4-22(28)27(20)14-16/h5-6,12,16,18-20H,2-4,7-11,13-15H2,1H3/t16-,18-,20-/m1/s1
InChIKeyNNKMMLWJKRTVKL-YVWKXTFCSA-N
MW412.53 g/mol
LogP2.03
Rot. Bonds3

About (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195206) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195206
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc(C(=O)N2CCC(N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C23H32N4O3/c1-30-21-6-5-17(12-24-21)23(29)25-9-7-19(8-10-25)26-13-16-11-18(15-26)20-3-2-4-22(28)27(20)14-16/h5-6,12,16,18-20H,2-4,7-11,13-15H2,1H3/t16-,18-,20-/m1/s1
InChIKeyNNKMMLWJKRTVKL-YVWKXTFCSA-N
XLogP2.03
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (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) is (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1ccc(C(=O)N2CCC(N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1.
What is the InChIKey of (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is NNKMMLWJKRTVKL-YVWKXTFCSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-30-21-6-5-17(12-24-21)23(29)25-9-7-19(8-10-25)26-13-16-11-18(15-26)20-3-2-4-22(28)27(20)14-16/h5-6,12,16,18-20H,2-4,7-11,13-15H2,1H3/t16-,18-,20-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.53 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).