2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid

C33H39Cl2N5O4 — CID 10394370

IUPAC2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid
SMILESNC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5C=C(C(=O)O)c5cc(Cl)cnc54)CC3)CC2)CC1
InChIInChI=1S/C33H39Cl2N5O4/c34-24-1-2-26-23(16-24)17-28(32(42)43)27-18-25(35)19-37-30(27)31(26)39-13-7-22(8-14-39)21-5-11-38(12-6-21)29(41)15-20-3-9-40(10-4-20)33(36)44/h1-2,16-22,31H,3-15H2,(H2,36,44)(H,42,43)
InChIKeyJEMFTRBWCWNCTE-UHFFFAOYSA-N
MW640.61 g/mol
LogP5.55
Rot. Bonds5

About 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid

2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid (PubChem CID 10394370) has the molecular formula C33H39Cl2N5O4 and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid
PubChem CID10394370
Molecular FormulaC33H39Cl2N5O4
Molecular Weight640.61 g/mol
Exact Mass639.24
IUPAC Name2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid
SMILESNC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5C=C(C(=O)O)c5cc(Cl)cnc54)CC3)CC2)CC1
InChIInChI=1S/C33H39Cl2N5O4/c34-24-1-2-26-23(16-24)17-28(32(42)43)27-18-25(35)19-37-30(27)31(26)39-13-7-22(8-14-39)21-5-11-38(12-6-21)29(41)15-20-3-9-40(10-4-20)33(36)44/h1-2,16-22,31H,3-15H2,(H2,36,44)(H,42,43)
InChIKeyJEMFTRBWCWNCTE-UHFFFAOYSA-N
XLogP5.55
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid?
The IUPAC name of 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid (CID 10394370) is 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid.
What is the SMILES notation for 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid?
The canonical SMILES for 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid is NC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5C=C(C(=O)O)c5cc(Cl)cnc54)CC3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid?
The InChIKey is JEMFTRBWCWNCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O4/c34-24-1-2-26-23(16-24)17-28(32(42)43)27-18-25(35)19-37-30(27)31(26)39-13-7-22(8-14-39)21-5-11-38(12-6-21)29(41)15-20-3-9-40(10-4-20)33(36)44/h1-2,16-22,31H,3-15H2,(H2,36,44)(H,42,43).
What are the key properties of 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid?
2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid has a molecular weight of 640.61 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperidin-4-yl]piperidin-1-yl]-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid is sourced from PubChem (CID 10394370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).