[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

C23H29NO5 — CID 123593405

IUPAC[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
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1(O)CC(=O)C(OC(C)=O)C3
InChIInChI=1S/C23H29NO5/c1-14(25)29-20-12-22-7-8-24(13-15-3-4-15)21(23(22,27)11-19(20)26)9-16-5-6-17(28-2)10-18(16)22/h5-6,10,15,20-21,27H,3-4,7-9,11-13H2,1-2H3
InChIKeySWVPNQZGLQFKSW-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.00
Rot. Bonds4

About [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

[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 (PubChem CID 123593405) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123593405
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[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
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1(O)CC(=O)C(OC(C)=O)C3
InChIInChI=1S/C23H29NO5/c1-14(25)29-20-12-22-7-8-24(13-15-3-4-15)21(23(22,27)11-19(20)26)9-16-5-6-17(28-2)10-18(16)22/h5-6,10,15,20-21,27H,3-4,7-9,11-13H2,1-2H3
InChIKeySWVPNQZGLQFKSW-UHFFFAOYSA-N
XLogP2.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(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
(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
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
CID 121389062
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10,13-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 118203375
methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate
CID 91826402
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1(O)CC(=O)C(OC(C)=O)C3.
What is the InChIKey of [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?
The InChIKey is SWVPNQZGLQFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14(25)29-20-12-22-7-8-24(13-15-3-4-15)21(23(22,27)11-19(20)26)9-16-5-6-17(28-2)10-18(16)22/h5-6,10,15,20-21,27H,3-4,7-9,11-13H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 399.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123593405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).