1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone

C25H31NO3 — CID 134222897

IUPAC1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
SMILESCO[C@]12CC3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C25H31NO3/c1-14-4-7-17-10-19-23-11-18(15(2)27)25(13-23,28-3)22-24(23,20(17)21(14)29-22)8-9-26(19)12-16-5-6-16/h4,7,16,18-19,22H,5-6,8-13H2,1-3H3/t18-,19-,22?,23?,24+,25-/m1/s1
InChIKeyCRKSDJGHOFAXHY-FIRBCGKSSA-N
MW393.53 g/mol
LogP3.42
Rot. Bonds4

About 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone

1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone (PubChem CID 134222897) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
PubChem CID134222897
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
SMILESCO[C@]12CC3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C25H31NO3/c1-14-4-7-17-10-19-23-11-18(15(2)27)25(13-23,28-3)22-24(23,20(17)21(14)29-22)8-9-26(19)12-16-5-6-16/h4,7,16,18-19,22H,5-6,8-13H2,1-3H3/t18-,19-,22?,23?,24+,25-/m1/s1
InChIKeyCRKSDJGHOFAXHY-FIRBCGKSSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone with MolForge

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Related Compounds

(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 90441089
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860
N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 122692934
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
(2S)-2-[(1S,2S,6R,14R,15S,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]-3,3-dimethylbutan-2-ol
CID 122533227
[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethanol
CID 90207327

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone?
The IUPAC name of 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone (CID 134222897) is 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone?
The canonical SMILES for 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone is CO[C@]12CC3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5.
What is the InChIKey of 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone?
The InChIKey is CRKSDJGHOFAXHY-FIRBCGKSSA-N. The full InChI is InChI=1S/C25H31NO3/c1-14-4-7-17-10-19-23-11-18(15(2)27)25(13-23,28-3)22-24(23,20(17)21(14)29-22)8-9-26(19)12-16-5-6-16/h4,7,16,18-19,22H,5-6,8-13H2,1-3H3/t18-,19-,22?,23?,24+,25-/m1/s1.
What are the key properties of 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone?
1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone is sourced from PubChem (CID 134222897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).