[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate

C23H26N4O5 — CID 68562984

IUPAC[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(C(=O)N(C[C@@H]4CCCN4)C4CC4)cc3c12
InChIInChI=1S/C23H26N4O5/c1-2-31-23(30)32-18-11-25-20-19(18)16-10-13(5-8-17(16)26-21(20)28)22(29)27(15-6-7-15)12-14-4-3-9-24-14/h5,8,10-11,14-15,24-25H,2-4,6-7,9,12H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeySISUDRHVJCFPKX-AWEZNQCLSA-N
MW438.48 g/mol
LogP2.90
Rot. Bonds6

About [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate

[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate (PubChem CID 68562984) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
PubChem CID68562984
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(C(=O)N(C[C@@H]4CCCN4)C4CC4)cc3c12
InChIInChI=1S/C23H26N4O5/c1-2-31-23(30)32-18-11-25-20-19(18)16-10-13(5-8-17(16)26-21(20)28)22(29)27(15-6-7-15)12-14-4-3-9-24-14/h5,8,10-11,14-15,24-25H,2-4,6-7,9,12H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeySISUDRHVJCFPKX-AWEZNQCLSA-N
XLogP2.90
TPSA116.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The IUPAC name of [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate (CID 68562984) is [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate.
What is the SMILES notation for [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The canonical SMILES for [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate is CCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(C(=O)N(C[C@@H]4CCCN4)C4CC4)cc3c12.
What is the InChIKey of [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The InChIKey is SISUDRHVJCFPKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-2-31-23(30)32-18-11-25-20-19(18)16-10-13(5-8-17(16)26-21(20)28)22(29)27(15-6-7-15)12-14-4-3-9-24-14/h5,8,10-11,14-15,24-25H,2-4,6-7,9,12H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate has a molecular weight of 438.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate is sourced from PubChem (CID 68562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).