(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

C23H29N3O4 — CID 118201342

IUPAC(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C23H29N3O4/c1-30-14-4-5-15-17(10-14)22-8-9-26(11-13-2-3-13)18(19(15)27)16(22)6-7-23(12-22)20(28)24-21(29)25-23/h4-5,10,13,16,18-19,27H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t16-,18-,19+,22-,23-/m0/s1
InChIKeyHEGVFCSNFGHWRM-RFADJWMDSA-N
MW411.50 g/mol
LogP1.84
Rot. Bonds3

About (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 118201342) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID118201342
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C23H29N3O4/c1-30-14-4-5-15-17(10-14)22-8-9-26(11-13-2-3-13)18(19(15)27)16(22)6-7-23(12-22)20(28)24-21(29)25-23/h4-5,10,13,16,18-19,27H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t16-,18-,19+,22-,23-/m0/s1
InChIKeyHEGVFCSNFGHWRM-RFADJWMDSA-N
XLogP1.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 118201342) is (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2O)[C@@H]1CC[C@@]1(C3)NC(=O)NC1=O.
What is the InChIKey of (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is HEGVFCSNFGHWRM-RFADJWMDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-14-4-5-15-17(10-14)22-8-9-26(11-13-2-3-13)18(19(15)27)16(22)6-7-23(12-22)20(28)24-21(29)25-23/h4-5,10,13,16,18-19,27H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t16-,18-,19+,22-,23-/m0/s1.
What are the key properties of (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
(1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione has a molecular weight of 411.50 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,13S)-17-(cyclopropylmethyl)-8-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 118201342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).