methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C23H29ClN6O2 — CID 138479202

IUPACmethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H29ClN6O2/c1-14(12-28-13-16(24)10-26-28)22-27-21-18-5-4-15(2)29(23(31)32-3)19(18)6-7-20(21)30(22)17-8-9-25-11-17/h6-7,10,13-15,17,25H,4-5,8-9,11-12H2,1-3H3/t14?,15-,17?/m0/s1
InChIKeyYWHJHAFMEISKFY-CKDBGZEDSA-N
MW456.98 g/mol
LogP4.13
Rot. Bonds4

About methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479202) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479202
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Namemethyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H29ClN6O2/c1-14(12-28-13-16(24)10-26-28)22-27-21-18-5-4-15(2)29(23(31)32-3)19(18)6-7-20(21)30(22)17-8-9-25-11-17/h6-7,10,13-15,17,25H,4-5,8-9,11-12H2,1-3H3/t14?,15-,17?/m0/s1
InChIKeyYWHJHAFMEISKFY-CKDBGZEDSA-N
XLogP4.13
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479202) is methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is YWHJHAFMEISKFY-CKDBGZEDSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-14(12-28-13-16(24)10-26-28)22-27-21-18-5-4-15(2)29(23(31)32-3)19(18)6-7-20(21)30(22)17-8-9-25-11-17/h6-7,10,13-15,17,25H,4-5,8-9,11-12H2,1-3H3/t14?,15-,17?/m0/s1.
What are the key properties of methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 456.98 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).