[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

C32H41ClN6O4 — CID 69148754

IUPAC[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C3CC3)C2)cc1Cl
InChIInChI=1S/C32H41ClN6O4/c1-20-5-8-26(13-28(20)33)39(32(42)43-27-9-12-37(18-27)30(40)23-6-7-23)11-4-10-36-14-24-16-38(17-25(24)15-36)31(41)29-21(2)34-19-35-22(29)3/h5,8,13,19,23-25,27H,4,6-7,9-12,14-18H2,1-3H3
InChIKeyJLHQKURLGYCQPR-UHFFFAOYSA-N
MW609.17 g/mol
LogP4.10
Rot. Bonds8

About [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69148754) has the molecular formula C32H41ClN6O4 and a molecular weight of 609.17 g/mol. Its IUPAC name is [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

Compound Name[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69148754
Molecular FormulaC32H41ClN6O4
Molecular Weight609.17 g/mol
Exact Mass608.29
IUPAC Name[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C3CC3)C2)cc1Cl
InChIInChI=1S/C32H41ClN6O4/c1-20-5-8-26(13-28(20)33)39(32(42)43-27-9-12-37(18-27)30(40)23-6-7-23)11-4-10-36-14-24-16-38(17-25(24)15-36)31(41)29-21(2)34-19-35-22(29)3/h5,8,13,19,23-25,27H,4,6-7,9-12,14-18H2,1-3H3
InChIKeyJLHQKURLGYCQPR-UHFFFAOYSA-N
XLogP4.10
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The IUPAC name of [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69148754) is [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.
What is the SMILES notation for [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The canonical SMILES for [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(C(=O)C3CC3)C2)cc1Cl.
What is the InChIKey of [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is JLHQKURLGYCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O4/c1-20-5-8-26(13-28(20)33)39(32(42)43-27-9-12-37(18-27)30(40)23-6-7-23)11-4-10-36-14-24-16-38(17-25(24)15-36)31(41)29-21(2)34-19-35-22(29)3/h5,8,13,19,23-25,27H,4,6-7,9-12,14-18H2,1-3H3.
What are the key properties of [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 609.17 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69148754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).