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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride

C38H45ClN2O4 — CID 164617753

About 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride

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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride (PubChem CID 164617753) has the molecular formula C38H45ClN2O4 and a molecular weight of 629.24 g/mol. Its IUPAC name is 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride.

Molecular Properties

• Compound Name: 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride
• PubChem CID: 164617753
• Molecular Formula: C38H45ClN2O4
• Molecular Weight: 629.24 g/mol
• Exact Mass: 628.31
• IUPAC Name: 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride
• SMILES: COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1.Cl
• InChI: InChI=1S/C38H44N2O4.ClH/c1-41-29-12-9-24(10-13-29)22-39-28-6-4-5-26(19-28)30-21-36-15-16-38(30,43-3)35-37(36)17-18-40(23-25-7-8-25)32(36)20-27-11-14-31(42-2)34(44-35)33(27)37;/h4-6,9-14,19,25,30,32,35,39H,7-8,15-18,20-23H2,1-3H3;1H/t30-,32-,35-,36-,37+,38-;/m1./s1
• InChIKey: DKIPWMBBKQLAAD-WUMQXCLOSA-N
• XLogP: 7.13
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.24
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride?

The IUPAC name of 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride (CID 164617753) is 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride.

What is the SMILES notation for 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride?

The canonical SMILES for 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride is COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1.Cl.

What is the InChIKey of 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride?

The InChIKey is DKIPWMBBKQLAAD-WUMQXCLOSA-N. The full InChI is InChI=1S/C38H44N2O4.ClH/c1-41-29-12-9-24(10-13-29)22-39-28-6-4-5-26(19-28)30-21-36-15-16-38(30,43-3)35-37(36)17-18-40(23-25-7-8-25)32(36)20-27-11-14-31(42-2)34(44-35)33(27)37;/h4-6,9-14,19,25,30,32,35,39H,7-8,15-18,20-23H2,1-3H3;1H/t30-,32-,35-,36-,37+,38-;/m1./s1.

What are the key properties of 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride?

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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride has a molecular weight of 629.24 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride is sourced from PubChem (CID 164617753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).