(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

C32H49N7 — CID 90683587

IUPAC(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(C3C(C)CCC4NNC(C)C43)nc(N3CC[C@@H](N(C)C)C3)c2C1
InChIInChI=1S/C32H49N7/c1-19(2)23-10-8-20(3)28(16-23)38-15-13-26-25(18-38)32(39-14-12-24(17-39)37(6)7)34-31(33-26)29-21(4)9-11-27-30(29)22(5)35-36-27/h8,10,16,19,21-22,24,27,29-30,35-36H,9,11-15,17-18H2,1-7H3/t21?,22?,24-,27?,29?,30?/m1/s1
InChIKeyATNYUTNYOWINJE-CZQUPRQOSA-N
MW531.79 g/mol
LogP4.61
Rot. Bonds5

About (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 90683587) has the molecular formula C32H49N7 and a molecular weight of 531.79 g/mol. Its IUPAC name is (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID90683587
Molecular FormulaC32H49N7
Molecular Weight531.79 g/mol
Exact Mass531.40
IUPAC Name(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(C3C(C)CCC4NNC(C)C43)nc(N3CC[C@@H](N(C)C)C3)c2C1
InChIInChI=1S/C32H49N7/c1-19(2)23-10-8-20(3)28(16-23)38-15-13-26-25(18-38)32(39-14-12-24(17-39)37(6)7)34-31(33-26)29-21(4)9-11-27-30(29)22(5)35-36-27/h8,10,16,19,21-22,24,27,29-30,35-36H,9,11-15,17-18H2,1-7H3/t21?,22?,24-,27?,29?,30?/m1/s1
InChIKeyATNYUTNYOWINJE-CZQUPRQOSA-N
XLogP4.61
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.79
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (CID 90683587) is (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is Cc1ccc(C(C)C)cc1N1CCc2nc(C3C(C)CCC4NNC(C)C43)nc(N3CC[C@@H](N(C)C)C3)c2C1.
What is the InChIKey of (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is ATNYUTNYOWINJE-CZQUPRQOSA-N. The full InChI is InChI=1S/C32H49N7/c1-19(2)23-10-8-20(3)28(16-23)38-15-13-26-25(18-38)32(39-14-12-24(17-39)37(6)7)34-31(33-26)29-21(4)9-11-27-30(29)22(5)35-36-27/h8,10,16,19,21-22,24,27,29-30,35-36H,9,11-15,17-18H2,1-7H3/t21?,22?,24-,27?,29?,30?/m1/s1.
What are the key properties of (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
(3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 531.79 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,5-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 90683587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).