(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

C28H47N3O4 — CID 44502485

IUPAC(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILESC[C@@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1
InChIInChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21+,22+,27-/m0/s1
InChIKeyXAIVFDZMYNDCMN-HQKZVIGLSA-N
MW489.70 g/mol
LogP3.89
Rot. Bonds7

About (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (PubChem CID 44502485) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

Molecular Properties

Compound Name(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
PubChem CID44502485
Molecular FormulaC28H47N3O4
Molecular Weight489.70 g/mol
Exact Mass489.36
IUPAC Name(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILESC[C@@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1
InChIInChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21+,22+,27-/m0/s1
InChIKeyXAIVFDZMYNDCMN-HQKZVIGLSA-N
XLogP3.89
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The IUPAC name of (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (CID 44502485) is (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.
What is the SMILES notation for (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The canonical SMILES for (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is C[C@@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1.
What is the InChIKey of (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
The InChIKey is XAIVFDZMYNDCMN-HQKZVIGLSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21+,22+,27-/m0/s1.
What are the key properties of (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?
(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one has a molecular weight of 489.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is sourced from PubChem (CID 44502485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).