[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate

C27H30N2O4 — CID 129159266

IUPAC[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate
SMILES[H]/N=C1/C[C@@]2(OC(C)=O)[C@H]3Cc4ccc(OC)cc4[C@@]2(CCCN3Cc2ccccc2)CC1=O
InChIInChI=1S/C27H30N2O4/c1-18(30)33-27-15-23(28)24(31)16-26(27)11-6-12-29(17-19-7-4-3-5-8-19)25(27)13-20-9-10-21(32-2)14-22(20)26/h3-5,7-10,14,25,28H,6,11-13,15-17H2,1-2H3/b28-23-/t25-,26-,27-/m1/s1
InChIKeyQYNHSWBCSSVKBF-ZAUUVWMDSA-N
MW446.55 g/mol
LogP3.84
Rot. Bonds4

About [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate

[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate (PubChem CID 129159266) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate
PubChem CID129159266
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate
SMILES[H]/N=C1/C[C@@]2(OC(C)=O)[C@H]3Cc4ccc(OC)cc4[C@@]2(CCCN3Cc2ccccc2)CC1=O
InChIInChI=1S/C27H30N2O4/c1-18(30)33-27-15-23(28)24(31)16-26(27)11-6-12-29(17-19-7-4-3-5-8-19)25(27)13-20-9-10-21(32-2)14-22(20)26/h3-5,7-10,14,25,28H,6,11-13,15-17H2,1-2H3/b28-23-/t25-,26-,27-/m1/s1
InChIKeyQYNHSWBCSSVKBF-ZAUUVWMDSA-N
XLogP3.84
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate with MolForge

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Related Compounds

(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
CID 123510307
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S,13S)-17-benzyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;methane
CID 157478067
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
1-[(1S)-10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl]ethanone
CID 70591038
1-(10-benzyl-4-methoxy-1-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
CID 12880880
(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
CID 88702048
[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
CID 70606417
(1R,9R,10S,12S,13S)-18-(cyclopropylmethyl)-4-methoxy-12-phenylmethoxy-19-oxa-18-azapentacyclo[7.5.4.110,13.01,10.02,7]nonadeca-2(7),3,5-triene
CID 146601874
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate?
The IUPAC name of [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate (CID 129159266) is [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate.
What is the SMILES notation for [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate?
The canonical SMILES for [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate is [H]/N=C1/C[C@@]2(OC(C)=O)[C@H]3Cc4ccc(OC)cc4[C@@]2(CCCN3Cc2ccccc2)CC1=O.
What is the InChIKey of [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate?
The InChIKey is QYNHSWBCSSVKBF-ZAUUVWMDSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18(30)33-27-15-23(28)24(31)16-26(27)11-6-12-29(17-19-7-4-3-5-8-19)25(27)13-20-9-10-21(32-2)14-22(20)26/h3-5,7-10,14,25,28H,6,11-13,15-17H2,1-2H3/b28-23-/t25-,26-,27-/m1/s1.
What are the key properties of [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate?
[(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate has a molecular weight of 446.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S)-18-benzyl-12-imino-4-methoxy-13-oxo-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-10-yl] acetate is sourced from PubChem (CID 129159266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).