N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide

C28H34N8O4S — CID 121396204

IUPACN-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12
InChIInChI=1S/C28H34N8O4S/c1-18-6-5-7-21-25(18)26(31-28(30-21)33-41(2,37)38)35-10-4-3-8-23(35)22-16-24-29-20-9-13-40-17-19(20)27(36(24)32-22)34-11-14-39-15-12-34/h5-7,16,23H,3-4,8-15,17H2,1-2H3,(H,30,31,33)
InChIKeyFAAHNLKXVNEJNW-UHFFFAOYSA-N
MW578.70 g/mol
LogP2.99
Rot. Bonds5

About N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide

N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide (PubChem CID 121396204) has the molecular formula C28H34N8O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
PubChem CID121396204
Molecular FormulaC28H34N8O4S
Molecular Weight578.70 g/mol
Exact Mass578.24
IUPAC NameN-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12
InChIInChI=1S/C28H34N8O4S/c1-18-6-5-7-21-25(18)26(31-28(30-21)33-41(2,37)38)35-10-4-3-8-23(35)22-16-24-29-20-9-13-40-17-19(20)27(36(24)32-22)34-11-14-39-15-12-34/h5-7,16,23H,3-4,8-15,17H2,1-2H3,(H,30,31,33)
InChIKeyFAAHNLKXVNEJNW-UHFFFAOYSA-N
XLogP2.99
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide (CID 121396204) is N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide is Cc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12.
What is the InChIKey of N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The InChIKey is FAAHNLKXVNEJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4S/c1-18-6-5-7-21-25(18)26(31-28(30-21)33-41(2,37)38)35-10-4-3-8-23(35)22-16-24-29-20-9-13-40-17-19(20)27(36(24)32-22)34-11-14-39-15-12-34/h5-7,16,23H,3-4,8-15,17H2,1-2H3,(H,30,31,33).
What are the key properties of N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide has a molecular weight of 578.70 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide is sourced from PubChem (CID 121396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).