4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide

C30H31N5O2 — CID 161062196

IUPAC4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(CC(=O)c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C30H31N5O2/c1-20(34-30-26-9-5-8-25(29(31)37)28(26)32-19-33-30)24-7-4-6-22(16-24)17-27(36)23-12-10-21(11-13-23)18-35-14-2-3-15-35/h4-13,16,19-20H,2-3,14-15,17-18H2,1H3,(H2,31,37)(H,32,33,34)/t20-/m1/s1
InChIKeyUDNVSIZFCGHNFW-HXUWFJFHSA-N
MW493.61 g/mol
LogP4.92
Rot. Bonds9

About 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 161062196) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID161062196
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(CC(=O)c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C30H31N5O2/c1-20(34-30-26-9-5-8-25(29(31)37)28(26)32-19-33-30)24-7-4-6-22(16-24)17-27(36)23-12-10-21(11-13-23)18-35-14-2-3-15-35/h4-13,16,19-20H,2-3,14-15,17-18H2,1H3,(H2,31,37)(H,32,33,34)/t20-/m1/s1
InChIKeyUDNVSIZFCGHNFW-HXUWFJFHSA-N
XLogP4.92
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 161062196) is 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(CC(=O)c2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is UDNVSIZFCGHNFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20(34-30-26-9-5-8-25(29(31)37)28(26)32-19-33-30)24-7-4-6-22(16-24)17-27(36)23-12-10-21(11-13-23)18-35-14-2-3-15-35/h4-13,16,19-20H,2-3,14-15,17-18H2,1H3,(H2,31,37)(H,32,33,34)/t20-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 161062196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).