(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C29H41N5O2 — CID 92770097

IUPAC(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)CC2
InChIInChI=1S/C29H41N5O2/c1-31(18-24-4-3-11-36-24)29(35)27-25-17-23(5-6-26(25)32(2)30-27)33-7-9-34(10-8-33)28-21-13-19-12-20(15-21)16-22(28)14-19/h3-4,11,19-23,28H,5-10,12-18H2,1-2H3/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyVDRNWKLPPWPURL-ROHOOUGSSA-N
MW491.68 g/mol
LogP3.58
Rot. Bonds5

About (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 92770097) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID92770097
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)CC2
InChIInChI=1S/C29H41N5O2/c1-31(18-24-4-3-11-36-24)29(35)27-25-17-23(5-6-26(25)32(2)30-27)33-7-9-34(10-8-33)28-21-13-19-12-20(15-21)16-22(28)14-19/h3-4,11,19-23,28H,5-10,12-18H2,1-2H3/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyVDRNWKLPPWPURL-ROHOOUGSSA-N
XLogP3.58
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N,1-dimethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164401
N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164396
(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230872
(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230244
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444
(5R)-N-(furan-2-ylmethyl)-N,1-dimethyl-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26142306
N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160857
N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(1-morpholin-4-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161168
5-[(2,4-dimethoxyphenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160889
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 92770097) is (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)CC2.
What is the InChIKey of (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is VDRNWKLPPWPURL-ROHOOUGSSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-31(18-24-4-3-11-36-24)29(35)27-25-17-23(5-6-26(25)32(2)30-27)33-7-9-34(10-8-33)28-21-13-19-12-20(15-21)16-22(28)14-19/h3-4,11,19-23,28H,5-10,12-18H2,1-2H3/t19?,20?,21?,22?,23-,28?/m0/s1.
What are the key properties of (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(2-adamantyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 92770097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).