(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione

C22H29N3O4 — CID 163580176

IUPAC(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
SMILESCCN1CC[C@]23C[C@@]4(CC[C@@]2(O)C1Cc1ccc(OC)cc13)CC(=O)NC(=O)N4
InChIInChI=1S/C22H29N3O4/c1-3-25-9-8-21-13-20(12-18(26)23-19(27)24-20)6-7-22(21,28)17(25)10-14-4-5-15(29-2)11-16(14)21/h4-5,11,17,28H,3,6-10,12-13H2,1-2H3,(H2,23,24,26,27)/t17?,20-,21-,22-/m1/s1
InChIKeyGGWKSSLRSASVTJ-GJYFWDCESA-N
MW399.49 g/mol
LogP1.47
Rot. Bonds2

About (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione

(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione (PubChem CID 163580176) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione.

Molecular Properties

Compound Name(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
PubChem CID163580176
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
SMILESCCN1CC[C@]23C[C@@]4(CC[C@@]2(O)C1Cc1ccc(OC)cc13)CC(=O)NC(=O)N4
InChIInChI=1S/C22H29N3O4/c1-3-25-9-8-21-13-20(12-18(26)23-19(27)24-20)6-7-22(21,28)17(25)10-14-4-5-15(29-2)11-16(14)21/h4-5,11,17,28H,3,6-10,12-13H2,1-2H3,(H2,23,24,26,27)/t17?,20-,21-,22-/m1/s1
InChIKeyGGWKSSLRSASVTJ-GJYFWDCESA-N
XLogP1.47
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione with MolForge

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Related Compounds

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 118249483
(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
(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,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
CID 130198483
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1',3'-diethyl-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
CID 90236051
(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
17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 123622332
(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,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
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;iodoethane
CID 157439589
(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
2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123968766

Frequently Asked Questions

What is the IUPAC name of (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione?
The IUPAC name of (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione (CID 163580176) is (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione.
What is the SMILES notation for (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione?
The canonical SMILES for (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione is CCN1CC[C@]23C[C@@]4(CC[C@@]2(O)C1Cc1ccc(OC)cc13)CC(=O)NC(=O)N4.
What is the InChIKey of (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione?
The InChIKey is GGWKSSLRSASVTJ-GJYFWDCESA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-25-9-8-21-13-20(12-18(26)23-19(27)24-20)6-7-22(21,28)17(25)10-14-4-5-15(29-2)11-16(14)21/h4-5,11,17,28H,3,6-10,12-13H2,1-2H3,(H2,23,24,26,27)/t17?,20-,21-,22-/m1/s1.
What are the key properties of (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione?
(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione is sourced from PubChem (CID 163580176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).