N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

C17H22N6O3 — CID 122191622

IUPACN-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCNc1nc2c(cc(C(=O)NC3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIInChI=1S/C17H22N6O3/c1-18-15-13-14(22(2)8-19-13)11-5-12(17(26)20-9-3-4-9)23(16(11)21-15)6-10(25)7-24/h5,8-10,24-25H,3-4,6-7H2,1-2H3,(H,18,21)(H,20,26)/t10-/m0/s1
InChIKeyFPVYKGCVYPJWOX-JTQLQIEISA-N
MW358.40 g/mol
LogP0.21
Rot. Bonds6

About N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (PubChem CID 122191622) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
PubChem CID122191622
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCNc1nc2c(cc(C(=O)NC3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIInChI=1S/C17H22N6O3/c1-18-15-13-14(22(2)8-19-13)11-5-12(17(26)20-9-3-4-9)23(16(11)21-15)6-10(25)7-24/h5,8-10,24-25H,3-4,6-7H2,1-2H3,(H,18,21)(H,20,26)/t10-/m0/s1
InChIKeyFPVYKGCVYPJWOX-JTQLQIEISA-N
XLogP0.21
TPSA117.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The IUPAC name of N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (CID 122191622) is N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.
What is the SMILES notation for N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The canonical SMILES for N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is CNc1nc2c(cc(C(=O)NC3CC3)n2C[C@H](O)CO)c2c1ncn2C.
What is the InChIKey of N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The InChIKey is FPVYKGCVYPJWOX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N6O3/c1-18-15-13-14(22(2)8-19-13)11-5-12(17(26)20-9-3-4-9)23(16(11)21-15)6-10(25)7-24/h5,8-10,24-25H,3-4,6-7H2,1-2H3,(H,18,21)(H,20,26)/t10-/m0/s1.
What are the key properties of N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is sourced from PubChem (CID 122191622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).