(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C37H42N2O4 — CID 164617049

IUPAC(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCOc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIInChI=1S/C37H42N2O4/c1-41-28-11-8-23(9-12-28)21-38-27-5-3-4-25(18-27)29-20-35-14-15-37(29,42-2)34-36(35)16-17-39(22-24-6-7-24)31(35)19-26-10-13-30(40)33(43-34)32(26)36/h3-5,8-13,18,24,29,31,34,38,40H,6-7,14-17,19-22H2,1-2H3/t29-,31-,34-,35-,36+,37-/m1/s1
InChIKeyXQEPCIDYOYBHDP-BNZUBNTLSA-N
MW578.75 g/mol
LogP6.41
Rot. Bonds8

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 164617049) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID164617049
Molecular FormulaC37H42N2O4
Molecular Weight578.75 g/mol
Exact Mass578.31
IUPAC Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCOc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIInChI=1S/C37H42N2O4/c1-41-28-11-8-23(9-12-28)21-38-27-5-3-4-25(18-27)29-20-35-14-15-37(29,42-2)34-36(35)16-17-39(22-24-6-7-24)31(35)19-26-10-13-30(40)33(43-34)32(26)36/h3-5,8-13,18,24,29,31,34,38,40H,6-7,14-17,19-22H2,1-2H3/t29-,31-,34-,35-,36+,37-/m1/s1
InChIKeyXQEPCIDYOYBHDP-BNZUBNTLSA-N
XLogP6.41
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 164617049) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The InChIKey is XQEPCIDYOYBHDP-BNZUBNTLSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-41-28-11-8-23(9-12-28)21-38-27-5-3-4-25(18-27)29-20-35-14-15-37(29,42-2)34-36(35)16-17-39(22-24-6-7-24)31(35)19-26-10-13-30(40)33(43-34)32(26)36/h3-5,8-13,18,24,29,31,34,38,40H,6-7,14-17,19-22H2,1-2H3/t29-,31-,34-,35-,36+,37-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 578.75 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[3-[(4-methoxyphenyl)methylamino]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 164617049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).