N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C38H46N8O3 — CID 44555518

IUPACN-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
InChIInChI=1S/C38H46N8O3/c1-5-24-11-9-12-25(6-2)32(24)41-36(47)34-29-16-14-27-22-39-38(42-33(27)35(29)44(3)43-34)40-30-17-15-26(21-31(30)49-4)37(48)46-20-10-13-28(46)23-45-18-7-8-19-45/h9,11-12,15,17,21-22,28H,5-8,10,13-14,16,18-20,23H2,1-4H3,(H,41,47)(H,39,40,42)/t28-/m0/s1
InChIKeyLTKUHPWNVCRTSA-NDEPHWFRSA-N
MW662.84 g/mol
LogP5.81
Rot. Bonds10

About N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44555518) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID44555518
Molecular FormulaC38H46N8O3
Molecular Weight662.84 g/mol
Exact Mass662.37
IUPAC NameN-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
InChIInChI=1S/C38H46N8O3/c1-5-24-11-9-12-25(6-2)32(24)41-36(47)34-29-16-14-27-22-39-38(42-33(27)35(29)44(3)43-34)40-30-17-15-26(21-31(30)49-4)37(48)46-20-10-13-28(46)23-45-18-7-8-19-45/h9,11-12,15,17,21-22,28H,5-8,10,13-14,16,18-20,23H2,1-4H3,(H,41,47)(H,39,40,42)/t28-/m0/s1
InChIKeyLTKUHPWNVCRTSA-NDEPHWFRSA-N
XLogP5.81
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44555518) is N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2.
What is the InChIKey of N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is LTKUHPWNVCRTSA-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-5-24-11-9-12-25(6-2)32(24)41-36(47)34-29-16-14-27-22-39-38(42-33(27)35(29)44(3)43-34)40-30-17-15-26(21-31(30)49-4)37(48)46-20-10-13-28(46)23-45-18-7-8-19-45/h9,11-12,15,17,21-22,28H,5-8,10,13-14,16,18-20,23H2,1-4H3,(H,41,47)(H,39,40,42)/t28-/m0/s1.
What are the key properties of N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 662.84 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44555518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).