(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H30N4O3 — CID 95868514

IUPAC(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H30N4O3/c1-2-9-24-13-20(12-16(24)19(26)27)7-10-23(11-8-20)18(25)17-14-5-3-4-6-15(14)21-22-17/h16H,2-13H2,1H3,(H,21,22)(H,26,27)/t16-/m0/s1
InChIKeyMZOGCMPGPWTLBW-INIZCTEOSA-N
MW374.49 g/mol
LogP2.08
Rot. Bonds4

About (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95868514) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95868514
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H30N4O3/c1-2-9-24-13-20(12-16(24)19(26)27)7-10-23(11-8-20)18(25)17-14-5-3-4-6-15(14)21-22-17/h16H,2-13H2,1H3,(H,21,22)(H,26,27)/t16-/m0/s1
InChIKeyMZOGCMPGPWTLBW-INIZCTEOSA-N
XLogP2.08
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95868514) is (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MZOGCMPGPWTLBW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-9-24-13-20(12-16(24)19(26)27)7-10-23(11-8-20)18(25)17-14-5-3-4-6-15(14)21-22-17/h16H,2-13H2,1H3,(H,21,22)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95868514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).