[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate

C35H45N9O2 — CID 134531108

IUPAC[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
SMILESCC(C(=O)OC[C@@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(cn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1
InChIInChI=1S/C35H45N9O2/c1-24-20-27-22-41(3)33(26-8-5-4-6-9-26)31(27)32-29(24)21-37-35(39-32)38-30-11-13-44(40-30)19-16-42-14-17-43(18-15-42)25(2)34(45)46-23-28-10-7-12-36-28/h4-6,8-9,11,13,21-22,24-25,28,36H,7,10,12,14-20,23H2,1-3H3,(H,37,38,39,40)/t24-,25?,28+/m1/s1
InChIKeyOXGDVRGBCPBAIK-CTGOOGPZSA-N
MW623.81 g/mol
LogP4.05
Rot. Bonds10

About [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate

[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate (PubChem CID 134531108) has the molecular formula C35H45N9O2 and a molecular weight of 623.81 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
PubChem CID134531108
Molecular FormulaC35H45N9O2
Molecular Weight623.81 g/mol
Exact Mass623.37
IUPAC Name[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate
SMILESCC(C(=O)OC[C@@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(cn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1
InChIInChI=1S/C35H45N9O2/c1-24-20-27-22-41(3)33(26-8-5-4-6-9-26)31(27)32-29(24)21-37-35(39-32)38-30-11-13-44(40-30)19-16-42-14-17-43(18-15-42)25(2)34(45)46-23-28-10-7-12-36-28/h4-6,8-9,11,13,21-22,24-25,28,36H,7,10,12,14-20,23H2,1-3H3,(H,37,38,39,40)/t24-,25?,28+/m1/s1
InChIKeyOXGDVRGBCPBAIK-CTGOOGPZSA-N
XLogP4.05
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate (CID 134531108) is [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate is CC(C(=O)OC[C@@H]1CCCN1)N1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(cn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
The InChIKey is OXGDVRGBCPBAIK-CTGOOGPZSA-N. The full InChI is InChI=1S/C35H45N9O2/c1-24-20-27-22-41(3)33(26-8-5-4-6-9-26)31(27)32-29(24)21-37-35(39-32)38-30-11-13-44(40-30)19-16-42-14-17-43(18-15-42)25(2)34(45)46-23-28-10-7-12-36-28/h4-6,8-9,11,13,21-22,24-25,28,36H,7,10,12,14-20,23H2,1-3H3,(H,37,38,39,40)/t24-,25?,28+/m1/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate?
[(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate has a molecular weight of 623.81 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]methyl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 134531108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).