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

C34H40ClN5O4 — CID 69147293

IUPAC(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccc5ccccc45)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C34H40ClN5O4/c1-23-8-9-28(18-31(23)35)40(34(43)44-29-11-16-38(17-12-29)24(2)41)15-5-14-37-19-26-21-39(22-27(26)20-37)33(42)32-30-7-4-3-6-25(30)10-13-36-32/h3-4,6-10,13,18,26-27,29H,5,11-12,14-17,19-22H2,1-2H3
InChIKeyDNOBDCPOXQXGQK-UHFFFAOYSA-N
MW618.18 g/mol
LogP5.24
Rot. Bonds7

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

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69147293) has the molecular formula C34H40ClN5O4 and a molecular weight of 618.18 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69147293
Molecular FormulaC34H40ClN5O4
Molecular Weight618.18 g/mol
Exact Mass617.28
IUPAC Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccc5ccccc45)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C34H40ClN5O4/c1-23-8-9-28(18-31(23)35)40(34(43)44-29-11-16-38(17-12-29)24(2)41)15-5-14-37-19-26-21-39(22-27(26)20-37)33(42)32-30-7-4-3-6-25(30)10-13-36-32/h3-4,6-10,13,18,26-27,29H,5,11-12,14-17,19-22H2,1-2H3
InChIKeyDNOBDCPOXQXGQK-UHFFFAOYSA-N
XLogP5.24
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.18
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69147293) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The canonical SMILES for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccc5ccccc45)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is DNOBDCPOXQXGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O4/c1-23-8-9-28(18-31(23)35)40(34(43)44-29-11-16-38(17-12-29)24(2)41)15-5-14-37-19-26-21-39(22-27(26)20-37)33(42)32-30-7-4-3-6-25(30)10-13-36-32/h3-4,6-10,13,18,26-27,29H,5,11-12,14-17,19-22H2,1-2H3.
What are the key properties of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 618.18 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69147293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).