[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid

C30H34ClN3O6 — CID 156840343

IUPAC[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid
SMILESCN1CC[C@H](c2c(C3(N(C(=O)O)C4CCCNC4)CC3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C30H34ClN3O6/c1-33-12-8-19(24(37)16-33)26-20(30(9-10-30)34(29(38)39)17-5-4-11-32-15-17)13-22(35)27-23(36)14-25(40-28(26)27)18-6-2-3-7-21(18)31/h2-3,6-7,13-14,17,19,24,32,35,37H,4-5,8-12,15-16H2,1H3,(H,38,39)/t17?,19-,24+/m0/s1
InChIKeyUPDQKDWEOJUHHR-IGWDXCHXSA-N
MW568.07 g/mol
LogP4.32
Rot. Bonds5

About [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid

[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid (PubChem CID 156840343) has the molecular formula C30H34ClN3O6 and a molecular weight of 568.07 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid.

Molecular Properties

Compound Name[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid
PubChem CID156840343
Molecular FormulaC30H34ClN3O6
Molecular Weight568.07 g/mol
Exact Mass567.21
IUPAC Name[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid
SMILESCN1CC[C@H](c2c(C3(N(C(=O)O)C4CCCNC4)CC3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C30H34ClN3O6/c1-33-12-8-19(24(37)16-33)26-20(30(9-10-30)34(29(38)39)17-5-4-11-32-15-17)13-22(35)27-23(36)14-25(40-28(26)27)18-6-2-3-7-21(18)31/h2-3,6-7,13-14,17,19,24,32,35,37H,4-5,8-12,15-16H2,1H3,(H,38,39)/t17?,19-,24+/m0/s1
InChIKeyUPDQKDWEOJUHHR-IGWDXCHXSA-N
XLogP4.32
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid?
The IUPAC name of [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid (CID 156840343) is [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid.
What is the SMILES notation for [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid?
The canonical SMILES for [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid is CN1CC[C@H](c2c(C3(N(C(=O)O)C4CCCNC4)CC3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.
What is the InChIKey of [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid?
The InChIKey is UPDQKDWEOJUHHR-IGWDXCHXSA-N. The full InChI is InChI=1S/C30H34ClN3O6/c1-33-12-8-19(24(37)16-33)26-20(30(9-10-30)34(29(38)39)17-5-4-11-32-15-17)13-22(35)27-23(36)14-25(40-28(26)27)18-6-2-3-7-21(18)31/h2-3,6-7,13-14,17,19,24,32,35,37H,4-5,8-12,15-16H2,1H3,(H,38,39)/t17?,19-,24+/m0/s1.
What are the key properties of [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid?
[1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid has a molecular weight of 568.07 g/mol, XLogP of 4.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]cyclopropyl]-piperidin-3-ylcarbamic acid is sourced from PubChem (CID 156840343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).