[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone

C24H41N3O4 — CID 140646796

IUPAC[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
SMILESNCC1CCCC(C2CCN(C(=O)C3CCCC(C(=O)N4C[C@@H](O)[C@@H](O)C4)C3)CC2)C1
InChIInChI=1S/C24H41N3O4/c25-13-16-3-1-4-18(11-16)17-7-9-26(10-8-17)23(30)19-5-2-6-20(12-19)24(31)27-14-21(28)22(29)15-27/h16-22,28-29H,1-15,25H2/t16?,18?,19?,20?,21-,22+
InChIKeyARQANDXVACVMDQ-GNHBEPQQSA-N
MW435.61 g/mol
LogP1.36
Rot. Bonds4

About [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone

[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone (PubChem CID 140646796) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
PubChem CID140646796
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Name[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
SMILESNCC1CCCC(C2CCN(C(=O)C3CCCC(C(=O)N4C[C@@H](O)[C@@H](O)C4)C3)CC2)C1
InChIInChI=1S/C24H41N3O4/c25-13-16-3-1-4-18(11-16)17-7-9-26(10-8-17)23(30)19-5-2-6-20(12-19)24(31)27-14-21(28)22(29)15-27/h16-22,28-29H,1-15,25H2/t16?,18?,19?,20?,21-,22+
InChIKeyARQANDXVACVMDQ-GNHBEPQQSA-N
XLogP1.36
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone?
The IUPAC name of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone (CID 140646796) is [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone is NCC1CCCC(C2CCN(C(=O)C3CCCC(C(=O)N4C[C@@H](O)[C@@H](O)C4)C3)CC2)C1.
What is the InChIKey of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone?
The InChIKey is ARQANDXVACVMDQ-GNHBEPQQSA-N. The full InChI is InChI=1S/C24H41N3O4/c25-13-16-3-1-4-18(11-16)17-7-9-26(10-8-17)23(30)19-5-2-6-20(12-19)24(31)27-14-21(28)22(29)15-27/h16-22,28-29H,1-15,25H2/t16?,18?,19?,20?,21-,22+.
What are the key properties of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone?
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone has a molecular weight of 435.61 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone is sourced from PubChem (CID 140646796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).