(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H37N3O2 — CID 164690580

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccnc1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C25H37N3O2/c1-30-24-10-6-12-26-21(24)17-27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-22(19)9-5-11-25(28)29/h6,10,12,18-20,22-23H,2-5,7-9,11,13-17H2,1H3/t19-,20+,22+,23+/m1/s1
InChIKeyVZWBQQABTYFYOE-VAPSRWTKSA-N
MW411.59 g/mol
LogP4.26
Rot. Bonds5

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164690580) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164690580
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccnc1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C25H37N3O2/c1-30-24-10-6-12-26-21(24)17-27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-22(19)9-5-11-25(28)29/h6,10,12,18-20,22-23H,2-5,7-9,11,13-17H2,1H3/t19-,20+,22+,23+/m1/s1
InChIKeyVZWBQQABTYFYOE-VAPSRWTKSA-N
XLogP4.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164690580) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccnc1CN1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is VZWBQQABTYFYOE-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-30-24-10-6-12-26-21(24)17-27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-22(19)9-5-11-25(28)29/h6,10,12,18-20,22-23H,2-5,7-9,11,13-17H2,1H3/t19-,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methoxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164690580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).