(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C21H30N2O3 — CID 118123720

IUPAC(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NC(CO)CO)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C21H30N2O3/c1-13-19-20(26)17-6-5-15(22-16(11-24)12-25)9-18(17)21(13,2)7-8-23(19)10-14-3-4-14/h5-6,9,13-14,16,19,22,24-25H,3-4,7-8,10-12H2,1-2H3/t13-,19-,21+/m0/s1
InChIKeyDZAXUMWVIDHSHQ-JBZDTAIVSA-N
MW358.48 g/mol
LogP2.03
Rot. Bonds6

About (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 118123720) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID118123720
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NC(CO)CO)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C21H30N2O3/c1-13-19-20(26)17-6-5-15(22-16(11-24)12-25)9-18(17)21(13,2)7-8-23(19)10-14-3-4-14/h5-6,9,13-14,16,19,22,24-25H,3-4,7-8,10-12H2,1-2H3/t13-,19-,21+/m0/s1
InChIKeyDZAXUMWVIDHSHQ-JBZDTAIVSA-N
XLogP2.03
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 118123720) is (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is C[C@H]1[C@H]2C(=O)c3ccc(NC(CO)CO)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is DZAXUMWVIDHSHQ-JBZDTAIVSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-13-19-20(26)17-6-5-15(22-16(11-24)12-25)9-18(17)21(13,2)7-8-23(19)10-14-3-4-14/h5-6,9,13-14,16,19,22,24-25H,3-4,7-8,10-12H2,1-2H3/t13-,19-,21+/m0/s1.
What are the key properties of (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 358.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 118123720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).