(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol

C24H36N2O3 — CID 7205208

About (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol

(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol (PubChem CID 7205208) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
• PubChem CID: 7205208
• Molecular Formula: C24H36N2O3
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.27
• IUPAC Name: (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
• SMILES: COC[C@@H](O)CN(Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1
• InChI: InChI=1S/C24H36N2O3/c1-28-19-23(27)18-25(15-20-8-4-3-5-9-20)17-22-11-7-13-26(22)16-21-10-6-12-24(14-21)29-2/h6-7,10-14,20,23,27H,3-5,8-9,15-19H2,1-2H3/t23-/m0/s1
• InChIKey: QPHSKCUDWYSQOS-QHCPKHFHSA-N
• XLogP: 3.93
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol?

The IUPAC name of (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol (CID 7205208) is (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol?

The canonical SMILES for (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol is COC[C@@H](O)CN(Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1.

What is the InChIKey of (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol?

The InChIKey is QPHSKCUDWYSQOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-28-19-23(27)18-25(15-20-8-4-3-5-9-20)17-22-11-7-13-26(22)16-21-10-6-12-24(14-21)29-2/h6-7,10-14,20,23,27H,3-5,8-9,15-19H2,1-2H3/t23-/m0/s1.

What are the key properties of (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol?

(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol has a molecular weight of 400.56 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 7205208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).