(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one

C24H29NO5 — CID 130354817

IUPAC(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C
InChIInChI=1S/C24H29NO5/c1-14(26)18-13-25-19(11-20(18)27)16-10-21(29-5)22(30-8-6-7-28-4)9-15(16)17-12-24(2,3)23(17)25/h9-11,13,17,23H,6-8,12H2,1-5H3/t17-,23+/m1/s1
InChIKeyHUOVOBULGSNYRG-HXOBKFHXSA-N
MW411.50 g/mol
LogP4.21
Rot. Bonds7

About (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one

(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one (PubChem CID 130354817) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one.

Molecular Properties

Compound Name(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
PubChem CID130354817
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C
InChIInChI=1S/C24H29NO5/c1-14(26)18-13-25-19(11-20(18)27)16-10-21(29-5)22(30-8-6-7-28-4)9-15(16)17-12-24(2,3)23(17)25/h9-11,13,17,23H,6-8,12H2,1-5H3/t17-,23+/m1/s1
InChIKeyHUOVOBULGSNYRG-HXOBKFHXSA-N
XLogP4.21
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354819
(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one
CID 157405524
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
CID 134493518
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159037341
ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 126538009
(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 126509651

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one?
The IUPAC name of (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one (CID 130354817) is (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one.
What is the SMILES notation for (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one?
The canonical SMILES for (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C.
What is the InChIKey of (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one?
The InChIKey is HUOVOBULGSNYRG-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H29NO5/c1-14(26)18-13-25-19(11-20(18)27)16-10-21(29-5)22(30-8-6-7-28-4)9-15(16)17-12-24(2,3)23(17)25/h9-11,13,17,23H,6-8,12H2,1-5H3/t17-,23+/m1/s1.
What are the key properties of (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one?
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one has a molecular weight of 411.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one is sourced from PubChem (CID 130354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).