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

C23H29N3O4 — CID 90228159

IUPAC(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIInChI=1S/C23H29N3O4/c1-25-20(29)24-19(28)22(25)6-7-23(30)18-10-15-4-5-16(27)11-17(15)21(23,13-22)8-9-26(18)12-14-2-3-14/h4-5,11,14,18,27,30H,2-3,6-10,12-13H2,1H3,(H,24,28,29)/t18-,21-,22+,23-/m1/s1
InChIKeyZYSHTLSYJXPUQO-TWHAJKEOSA-N
MW411.50 g/mol
LogP1.51
Rot. Bonds2

About (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 90228159) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID90228159
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIInChI=1S/C23H29N3O4/c1-25-20(29)24-19(28)22(25)6-7-23(30)18-10-15-4-5-16(27)11-17(15)21(23,13-22)8-9-26(18)12-14-2-3-14/h4-5,11,14,18,27,30H,2-3,6-10,12-13H2,1H3,(H,24,28,29)/t18-,21-,22+,23-/m1/s1
InChIKeyZYSHTLSYJXPUQO-TWHAJKEOSA-N
XLogP1.51
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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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Related Compounds

(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
CID 77106751
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
CID 77106953
(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 77106954
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 77107354
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77107355
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]propanamide
CID 77107356
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-5-methylhexanamide
CID 77107552
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide
CID 77107553
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide
CID 77107554
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-3-methylbutanamide
CID 77107555
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclopropanecarboxamide
CID 77107556
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclopentanecarboxamide
CID 77107557

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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 (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 90228159) is (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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 (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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 (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is CN1C(=O)NC(=O)[C@@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2.
What is the InChIKey of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is ZYSHTLSYJXPUQO-TWHAJKEOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-25-20(29)24-19(28)22(25)6-7-23(30)18-10-15-4-5-16(27)11-17(15)21(23,13-22)8-9-26(18)12-14-2-3-14/h4-5,11,14,18,27,30H,2-3,6-10,12-13H2,1H3,(H,24,28,29)/t18-,21-,22+,23-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[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 90228159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).