N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide

C28H23N5O — CID 45121578

IUPACN-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide
SMILESO=C(NCc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)c1cc2ccccc2cn1
InChIInChI=1S/C28H23N5O/c34-28(26-14-20-5-1-2-6-22(20)16-29-26)30-15-18-4-3-7-19(12-18)21-8-11-25-24(13-21)27(32-17-31-25)33-23-9-10-23/h1-8,11-14,16-17,23H,9-10,15H2,(H,30,34)(H,31,32,33)
InChIKeyQPDVYCKOHRQDQI-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.35
Rot. Bonds6

About N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide

N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide (PubChem CID 45121578) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide
PubChem CID45121578
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC NameN-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide
SMILESO=C(NCc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)c1cc2ccccc2cn1
InChIInChI=1S/C28H23N5O/c34-28(26-14-20-5-1-2-6-22(20)16-29-26)30-15-18-4-3-7-19(12-18)21-8-11-25-24(13-21)27(32-17-31-25)33-23-9-10-23/h1-8,11-14,16-17,23H,9-10,15H2,(H,30,34)(H,31,32,33)
InChIKeyQPDVYCKOHRQDQI-UHFFFAOYSA-N
XLogP5.35
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide (CID 45121578) is N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide is O=C(NCc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1)c1cc2ccccc2cn1.
What is the InChIKey of N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide?
The InChIKey is QPDVYCKOHRQDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c34-28(26-14-20-5-1-2-6-22(20)16-29-26)30-15-18-4-3-7-19(12-18)21-8-11-25-24(13-21)27(32-17-31-25)33-23-9-10-23/h1-8,11-14,16-17,23H,9-10,15H2,(H,30,34)(H,31,32,33).
What are the key properties of N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide?
N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 45121578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).