3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C18H25N5O — CID 164631127

IUPAC3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1cc2c(n1)CCC[C@@H]2NCc1cc(C(N)=O)c2n1CCCC2
InChIInChI=1S/C18H25N5O/c1-22-11-14-15(5-4-6-16(14)21-22)20-10-12-9-13(18(19)24)17-7-2-3-8-23(12)17/h9,11,15,20H,2-8,10H2,1H3,(H2,19,24)/t15-/m0/s1
InChIKeyBELQSAYPWOPGFL-HNNXBMFYSA-N
MW327.43 g/mol
LogP1.82
Rot. Bonds4

About 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 164631127) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID164631127
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCn1cc2c(n1)CCC[C@@H]2NCc1cc(C(N)=O)c2n1CCCC2
InChIInChI=1S/C18H25N5O/c1-22-11-14-15(5-4-6-16(14)21-22)20-10-12-9-13(18(19)24)17-7-2-3-8-23(12)17/h9,11,15,20H,2-8,10H2,1H3,(H2,19,24)/t15-/m0/s1
InChIKeyBELQSAYPWOPGFL-HNNXBMFYSA-N
XLogP1.82
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 164631127) is 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cn1cc2c(n1)CCC[C@@H]2NCc1cc(C(N)=O)c2n1CCCC2.
What is the InChIKey of 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is BELQSAYPWOPGFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-22-11-14-15(5-4-6-16(14)21-22)20-10-12-9-13(18(19)24)17-7-2-3-8-23(12)17/h9,11,15,20H,2-8,10H2,1H3,(H2,19,24)/t15-/m0/s1.
What are the key properties of 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 164631127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).