N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C27H42N8O3 — CID 122626067

IUPACN-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)CC1C)C2(C)C
InChIInChI=1S/C27H42N8O3/c1-7-35-22(12-17(2)31-35)25(36)28-24-21-16-34(27(5,6)23(21)29-30-24)26(37)33-14-18(3)32(13-19(33)4)15-20-8-10-38-11-9-20/h12,18-20H,7-11,13-16H2,1-6H3,(H2,28,29,30,36)/t18-,19?/m1/s1
InChIKeyVCKDCMUNCYXJBO-MRTLOADZSA-N
MW526.69 g/mol
LogP3.18
Rot. Bonds5

About N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 122626067) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID122626067
Molecular FormulaC27H42N8O3
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC NameN-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)CC1C)C2(C)C
InChIInChI=1S/C27H42N8O3/c1-7-35-22(12-17(2)31-35)25(36)28-24-21-16-34(27(5,6)23(21)29-30-24)26(37)33-14-18(3)32(13-19(33)4)15-20-8-10-38-11-9-20/h12,18-20H,7-11,13-16H2,1-6H3,(H2,28,29,30,36)/t18-,19?/m1/s1
InChIKeyVCKDCMUNCYXJBO-MRTLOADZSA-N
XLogP3.18
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 122626067) is N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)CC1C)C2(C)C.
What is the InChIKey of N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is VCKDCMUNCYXJBO-MRTLOADZSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-7-35-22(12-17(2)31-35)25(36)28-24-21-16-34(27(5,6)23(21)29-30-24)26(37)33-14-18(3)32(13-19(33)4)15-20-8-10-38-11-9-20/h12,18-20H,7-11,13-16H2,1-6H3,(H2,28,29,30,36)/t18-,19?/m1/s1.
What are the key properties of N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 122626067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).