(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

C18H25N3O2 — CID 10805300

IUPAC(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCc1ccc2[nH]cc3c2c1N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIInChI=1S/C18H25N3O2/c1-10(2)16-18(23)20-13(9-22)7-12-8-19-14-6-5-11(3)17(15(12)14)21(16)4/h5-6,8,10,13,16,19,22H,7,9H2,1-4H3,(H,20,23)/t13-,16-/m0/s1
InChIKeyHJKLPPNRFXMCTL-BBRMVZONSA-N
MW315.42 g/mol
LogP1.97
Rot. Bonds2

About (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (PubChem CID 10805300) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
PubChem CID10805300
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCc1ccc2[nH]cc3c2c1N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIInChI=1S/C18H25N3O2/c1-10(2)16-18(23)20-13(9-22)7-12-8-19-14-6-5-11(3)17(15(12)14)21(16)4/h5-6,8,10,13,16,19,22H,7,9H2,1-4H3,(H,20,23)/t13-,16-/m0/s1
InChIKeyHJKLPPNRFXMCTL-BBRMVZONSA-N
XLogP1.97
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The IUPAC name of (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (CID 10805300) is (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
What is the SMILES notation for (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The canonical SMILES for (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is Cc1ccc2[nH]cc3c2c1N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3.
What is the InChIKey of (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The InChIKey is HJKLPPNRFXMCTL-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-10(2)16-18(23)20-13(9-22)7-12-8-19-14-6-5-11(3)17(15(12)14)21(16)4/h5-6,8,10,13,16,19,22H,7,9H2,1-4H3,(H,20,23)/t13-,16-/m0/s1.
What are the key properties of (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one has a molecular weight of 315.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is sourced from PubChem (CID 10805300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).