(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

C16H22N4O2 — CID 10266911

IUPAC(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESC[C@H]1Cn2c(=O)[nH]c3ccc(NCO)c(c32)CN1CC1CC1
InChIInChI=1S/C16H22N4O2/c1-10-6-20-15-12(8-19(10)7-11-2-3-11)13(17-9-21)4-5-14(15)18-16(20)22/h4-5,10-11,17,21H,2-3,6-9H2,1H3,(H,18,22)/t10-/m0/s1
InChIKeyKOOXSGBUAUKKMN-JTQLQIEISA-N
MW302.38 g/mol
LogP1.31
Rot. Bonds4

About (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (PubChem CID 10266911) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.

Molecular Properties

Compound Name(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
PubChem CID10266911
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESC[C@H]1Cn2c(=O)[nH]c3ccc(NCO)c(c32)CN1CC1CC1
InChIInChI=1S/C16H22N4O2/c1-10-6-20-15-12(8-19(10)7-11-2-3-11)13(17-9-21)4-5-14(15)18-16(20)22/h4-5,10-11,17,21H,2-3,6-9H2,1H3,(H,18,22)/t10-/m0/s1
InChIKeyKOOXSGBUAUKKMN-JTQLQIEISA-N
XLogP1.31
TPSA73.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The IUPAC name of (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (CID 10266911) is (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.
What is the SMILES notation for (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The canonical SMILES for (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is C[C@H]1Cn2c(=O)[nH]c3ccc(NCO)c(c32)CN1CC1CC1.
What is the InChIKey of (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The InChIKey is KOOXSGBUAUKKMN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N4O2/c1-10-6-20-15-12(8-19(10)7-11-2-3-11)13(17-9-21)4-5-14(15)18-16(20)22/h4-5,10-11,17,21H,2-3,6-9H2,1H3,(H,18,22)/t10-/m0/s1.
What are the key properties of (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
(11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one has a molecular weight of 302.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-10-(cyclopropylmethyl)-7-(hydroxymethylamino)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is sourced from PubChem (CID 10266911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).