N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

C33H43N5O4S — CID 66863322

IUPACN-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccc(N4CCN(C(=O)NC5[C@@H]6CC7C[C@H]5CC(O)(C7)C6)c5ccccc54)cc3)C2)C1
InChIInChI=1S/C33H43N5O4S/c1-43(41,42)36-13-11-32(22-36)10-12-35(21-32)26-6-8-27(9-7-26)37-14-15-38(29-5-3-2-4-28(29)37)31(39)34-30-24-16-23-17-25(30)20-33(40,18-23)19-24/h2-9,23-25,30,40H,10-22H2,1H3,(H,34,39)/t23?,24-,25+,30?,32?,33?
InChIKeyDHLKQGAAHOKDQP-GHQCKHQOSA-N
MW605.81 g/mol
LogP4.16
Rot. Bonds4

About N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 66863322) has the molecular formula C33H43N5O4S and a molecular weight of 605.81 g/mol. Its IUPAC name is N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID66863322
Molecular FormulaC33H43N5O4S
Molecular Weight605.81 g/mol
Exact Mass605.30
IUPAC NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccc(N4CCN(C(=O)NC5[C@@H]6CC7C[C@H]5CC(O)(C7)C6)c5ccccc54)cc3)C2)C1
InChIInChI=1S/C33H43N5O4S/c1-43(41,42)36-13-11-32(22-36)10-12-35(21-32)26-6-8-27(9-7-26)37-14-15-38(29-5-3-2-4-28(29)37)31(39)34-30-24-16-23-17-25(30)20-33(40,18-23)19-24/h2-9,23-25,30,40H,10-22H2,1H3,(H,34,39)/t23?,24-,25+,30?,32?,33?
InChIKeyDHLKQGAAHOKDQP-GHQCKHQOSA-N
XLogP4.16
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.81
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 66863322) is N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is CS(=O)(=O)N1CCC2(CCN(c3ccc(N4CCN(C(=O)NC5[C@@H]6CC7C[C@H]5CC(O)(C7)C6)c5ccccc54)cc3)C2)C1.
What is the InChIKey of N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is DHLKQGAAHOKDQP-GHQCKHQOSA-N. The full InChI is InChI=1S/C33H43N5O4S/c1-43(41,42)36-13-11-32(22-36)10-12-35(21-32)26-6-8-27(9-7-26)37-14-15-38(29-5-3-2-4-28(29)37)31(39)34-30-24-16-23-17-25(30)20-33(40,18-23)19-24/h2-9,23-25,30,40H,10-22H2,1H3,(H,34,39)/t23?,24-,25+,30?,32?,33?.
What are the key properties of N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 605.81 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 66863322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).