N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide

C24H31ClN6O3 — CID 66738773

IUPACN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)ccc1Cl
InChIInChI=1S/C24H31ClN6O3/c1-14-11-29-9-5-6-16(29)12-30(14)23(33)31-13-17-20(24(31,2)3)27-28-21(17)26-22(32)15-7-8-18(25)19(10-15)34-4/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3,(H2,26,27,28,32)/t14-,16-/m0/s1
InChIKeyOZSKJGMNEBFPSZ-HOCLYGCPSA-N
MW487.00 g/mol
LogP3.66
Rot. Bonds3

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide (PubChem CID 66738773) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide
PubChem CID66738773
Molecular FormulaC24H31ClN6O3
Molecular Weight487.00 g/mol
Exact Mass486.21
IUPAC NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)ccc1Cl
InChIInChI=1S/C24H31ClN6O3/c1-14-11-29-9-5-6-16(29)12-30(14)23(33)31-13-17-20(24(31,2)3)27-28-21(17)26-22(32)15-7-8-18(25)19(10-15)34-4/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3,(H2,26,27,28,32)/t14-,16-/m0/s1
InChIKeyOZSKJGMNEBFPSZ-HOCLYGCPSA-N
XLogP3.66
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide?
The IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide (CID 66738773) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide.
What is the SMILES notation for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide?
The canonical SMILES for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide is COc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)ccc1Cl.
What is the InChIKey of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide?
The InChIKey is OZSKJGMNEBFPSZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c1-14-11-29-9-5-6-16(29)12-30(14)23(33)31-13-17-20(24(31,2)3)27-28-21(17)26-22(32)15-7-8-18(25)19(10-15)34-4/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3,(H2,26,27,28,32)/t14-,16-/m0/s1.
What are the key properties of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide?
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide has a molecular weight of 487.00 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-chloro-3-methoxybenzamide is sourced from PubChem (CID 66738773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).