N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C40H40N6O5 — CID 6708229

IUPACN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
InChIInChI=1S/C40H40N6O5/c47-25-27-10-12-28(13-11-27)36-22-32(24-45-20-18-40(19-21-45)39(49)42-26-46(40)31-6-2-1-3-7-31)50-38(51-36)29-14-16-30(17-15-29)43-37(48)35-23-41-33-8-4-5-9-34(33)44-35/h1-17,23,32,36,38,47H,18-22,24-26H2,(H,42,49)(H,43,48)/t32-,36+,38+/m1/s1
InChIKeyYGVUSIXSWWLIHL-AQMGKWKNSA-N
MW684.80 g/mol
LogP5.35
Rot. Bonds8

About N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6708229) has the molecular formula C40H40N6O5 and a molecular weight of 684.80 g/mol. Its IUPAC name is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
PubChem CID6708229
Molecular FormulaC40H40N6O5
Molecular Weight684.80 g/mol
Exact Mass684.31
IUPAC NameN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
InChIInChI=1S/C40H40N6O5/c47-25-27-10-12-28(13-11-27)36-22-32(24-45-20-18-40(19-21-45)39(49)42-26-46(40)31-6-2-1-3-7-31)50-38(51-36)29-14-16-30(17-15-29)43-37(48)35-23-41-33-8-4-5-9-34(33)44-35/h1-17,23,32,36,38,47H,18-22,24-26H2,(H,42,49)(H,43,48)/t32-,36+,38+/m1/s1
InChIKeyYGVUSIXSWWLIHL-AQMGKWKNSA-N
XLogP5.35
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6708019
8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6679187
1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4619572
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707191
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6698103
N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6701155
N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4128635
1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6703585
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6698738
N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4189134
N-[[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6695683
prop-2-enyl N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6698093

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6708229) is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.
What is the InChIKey of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The InChIKey is YGVUSIXSWWLIHL-AQMGKWKNSA-N. The full InChI is InChI=1S/C40H40N6O5/c47-25-27-10-12-28(13-11-27)36-22-32(24-45-20-18-40(19-21-45)39(49)42-26-46(40)31-6-2-1-3-7-31)50-38(51-36)29-14-16-30(17-15-29)43-37(48)35-23-41-33-8-4-5-9-34(33)44-35/h1-17,23,32,36,38,47H,18-22,24-26H2,(H,42,49)(H,43,48)/t32-,36+,38+/m1/s1.
What are the key properties of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 684.80 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6708229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).