4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

C42H53N9O6S — CID 167592822

IUPAC4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESC=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)N1
InChIInChI=1S/C42H53N9O6S/c1-29-13-19-51(41(53)46-29)37-25-30(7-12-38(37)56-5)40(52)50-22-16-42(17-23-50)14-20-49(21-15-42)18-6-24-57-31-8-10-33-34(26-31)44-28-45-39(33)47-35-27-32(58(54,55)43-2)9-11-36(35)48(3)4/h7-12,25-28,43H,1,6,13-24H2,2-5H3,(H,46,53)(H,44,45,47)
InChIKeyBGUWGNFLRQYQGA-UHFFFAOYSA-N
MW812.01 g/mol
LogP5.58
Rot. Bonds13

About 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 167592822) has the molecular formula C42H53N9O6S and a molecular weight of 812.01 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID167592822
Molecular FormulaC42H53N9O6S
Molecular Weight812.01 g/mol
Exact Mass811.38
IUPAC Name4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESC=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)N1
InChIInChI=1S/C42H53N9O6S/c1-29-13-19-51(41(53)46-29)37-25-30(7-12-38(37)56-5)40(52)50-22-16-42(17-23-50)14-20-49(21-15-42)18-6-24-57-31-8-10-33-34(26-31)44-28-45-39(33)47-35-27-32(58(54,55)43-2)9-11-36(35)48(3)4/h7-12,25-28,43H,1,6,13-24H2,2-5H3,(H,46,53)(H,44,45,47)
InChIKeyBGUWGNFLRQYQGA-UHFFFAOYSA-N
XLogP5.58
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.01
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (CID 167592822) is 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is C=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)N1.
What is the InChIKey of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is BGUWGNFLRQYQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N9O6S/c1-29-13-19-51(41(53)46-29)37-25-30(7-12-38(37)56-5)40(52)50-22-16-42(17-23-50)14-20-49(21-15-42)18-6-24-57-31-8-10-33-34(26-31)44-28-45-39(33)47-35-27-32(58(54,55)43-2)9-11-36(35)48(3)4/h7-12,25-28,43H,1,6,13-24H2,2-5H3,(H,46,53)(H,44,45,47).
What are the key properties of 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 812.01 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[[7-[3-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 167592822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).