N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide

C37H47N3O7 — CID 44502255

IUPACN-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
SMILESC[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C37H47N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h5-7,11-16,18-19,25-27,35,41H,8-10,17,20-24H2,1-4H3,(H,38,42)/t25-,26+,27+,35+/m0/s1
InChIKeyLELBVVXWCNYFBB-OSESMHQUSA-N
MW645.80 g/mol
LogP5.60
Rot. Bonds8

About N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide

N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide (PubChem CID 44502255) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
PubChem CID44502255
Molecular FormulaC37H47N3O7
Molecular Weight645.80 g/mol
Exact Mass645.34
IUPAC NameN-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
SMILESC[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C37H47N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h5-7,11-16,18-19,25-27,35,41H,8-10,17,20-24H2,1-4H3,(H,38,42)/t25-,26+,27+,35+/m0/s1
InChIKeyLELBVVXWCNYFBB-OSESMHQUSA-N
XLogP5.60
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?
The IUPAC name of N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide (CID 44502255) is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide.
What is the SMILES notation for N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?
The canonical SMILES for N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide is C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1.
What is the InChIKey of N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?
The InChIKey is LELBVVXWCNYFBB-OSESMHQUSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h5-7,11-16,18-19,25-27,35,41H,8-10,17,20-24H2,1-4H3,(H,38,42)/t25-,26+,27+,35+/m0/s1.
What are the key properties of N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?
N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide has a molecular weight of 645.80 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide is sourced from PubChem (CID 44502255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).