N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline

C41H48N2O4 — CID 164611348

About N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline

N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline (PubChem CID 164611348) has the molecular formula C41H48N2O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline.

Molecular Properties

• Compound Name: N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline
• PubChem CID: 164611348
• Molecular Formula: C41H48N2O4
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.36
• IUPAC Name: N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline
• SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
• InChI: InChI=1S/C41H48N2O4/c1-44-34-15-12-30-21-35-39-16-17-41(45-2,38-40(39,36(30)37(34)47-38)18-19-43(35)24-27-6-7-27)33(22-39)29-4-3-5-31(20-29)42-23-26-10-13-32(14-11-26)46-25-28-8-9-28/h3-5,10-15,20,27-28,33,35,38,42H,6-9,16-19,21-25H2,1-2H3/t33-,35-,38-,39-,40+,41-/m1/s1
• InChIKey: XONJCANYUIULPJ-GQGKZFSZSA-N
• XLogP: 7.49
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline?

The IUPAC name of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline (CID 164611348) is N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline.

What is the SMILES notation for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline?

The canonical SMILES for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315.

What is the InChIKey of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline?

The InChIKey is XONJCANYUIULPJ-GQGKZFSZSA-N. The full InChI is InChI=1S/C41H48N2O4/c1-44-34-15-12-30-21-35-39-16-17-41(45-2,38-40(39,36(30)37(34)47-38)18-19-43(35)24-27-6-7-27)33(22-39)29-4-3-5-31(20-29)42-23-26-10-13-32(14-11-26)46-25-28-8-9-28/h3-5,10-15,20,27-28,33,35,38,42H,6-9,16-19,21-25H2,1-2H3/t33-,35-,38-,39-,40+,41-/m1/s1.

What are the key properties of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline?

N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline has a molecular weight of 632.85 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline is sourced from PubChem (CID 164611348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).