N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide

C31H39N7O3 — CID 91754919

IUPACN-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(NC3CCC4NNCC4C3)c3cc(OCCN4CCCC4=O)ccc3n2)c1
InChIInChI=1S/C31H39N7O3/c1-2-5-28(39)33-22-7-3-6-20(16-22)30-35-27-12-10-24(41-15-14-38-13-4-8-29(38)40)18-25(27)31(36-30)34-23-9-11-26-21(17-23)19-32-37-26/h3,6-7,10,12,16,18,21,23,26,32,37H,2,4-5,8-9,11,13-15,17,19H2,1H3,(H,33,39)(H,34,35,36)
InChIKeyNVMKZDXHVAHURA-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.09
Rot. Bonds10

About N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide

N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide (PubChem CID 91754919) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
PubChem CID91754919
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC NameN-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(NC3CCC4NNCC4C3)c3cc(OCCN4CCCC4=O)ccc3n2)c1
InChIInChI=1S/C31H39N7O3/c1-2-5-28(39)33-22-7-3-6-20(16-22)30-35-27-12-10-24(41-15-14-38-13-4-8-29(38)40)18-25(27)31(36-30)34-23-9-11-26-21(17-23)19-32-37-26/h3,6-7,10,12,16,18,21,23,26,32,37H,2,4-5,8-9,11,13-15,17,19H2,1H3,(H,33,39)(H,34,35,36)
InChIKeyNVMKZDXHVAHURA-UHFFFAOYSA-N
XLogP4.09
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide (CID 91754919) is N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(NC3CCC4NNCC4C3)c3cc(OCCN4CCCC4=O)ccc3n2)c1.
What is the InChIKey of N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The InChIKey is NVMKZDXHVAHURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-2-5-28(39)33-22-7-3-6-20(16-22)30-35-27-12-10-24(41-15-14-38-13-4-8-29(38)40)18-25(27)31(36-30)34-23-9-11-26-21(17-23)19-32-37-26/h3,6-7,10,12,16,18,21,23,26,32,37H,2,4-5,8-9,11,13-15,17,19H2,1H3,(H,33,39)(H,34,35,36).
What are the key properties of N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide has a molecular weight of 557.70 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 91754919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).