[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate

C38H57N5O7 — CID 123838544

IUPAC[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate
SMILESCOC1CCN(CCCOc2c(CCCCCC3CC3OC(N)=O)c(OC3CC(C(N)=O)N(C(=O)CC(C)(C)C)C3)nc3ccccc23)CC1
InChIInChI=1S/C38H57N5O7/c1-38(2,3)23-33(44)43-24-27(22-31(43)35(39)45)49-36-29(13-7-5-6-11-25-21-32(25)50-37(40)46)34(28-12-8-9-14-30(28)41-36)48-20-10-17-42-18-15-26(47-4)16-19-42/h8-9,12,14,25-27,31-32H,5-7,10-11,13,15-24H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyVJYFPKRDYFTTOO-UHFFFAOYSA-N
MW695.90 g/mol
LogP4.97
Rot. Bonds17

About [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate

[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate (PubChem CID 123838544) has the molecular formula C38H57N5O7 and a molecular weight of 695.90 g/mol. Its IUPAC name is [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate.

Molecular Properties

Compound Name[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate
PubChem CID123838544
Molecular FormulaC38H57N5O7
Molecular Weight695.90 g/mol
Exact Mass695.43
IUPAC Name[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate
SMILESCOC1CCN(CCCOc2c(CCCCCC3CC3OC(N)=O)c(OC3CC(C(N)=O)N(C(=O)CC(C)(C)C)C3)nc3ccccc23)CC1
InChIInChI=1S/C38H57N5O7/c1-38(2,3)23-33(44)43-24-27(22-31(43)35(39)45)49-36-29(13-7-5-6-11-25-21-32(25)50-37(40)46)34(28-12-8-9-14-30(28)41-36)48-20-10-17-42-18-15-26(47-4)16-19-42/h8-9,12,14,25-27,31-32H,5-7,10-11,13,15-24H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyVJYFPKRDYFTTOO-UHFFFAOYSA-N
XLogP4.97
TPSA159.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.90
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate?
The IUPAC name of [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate (CID 123838544) is [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate.
What is the SMILES notation for [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate?
The canonical SMILES for [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate is COC1CCN(CCCOc2c(CCCCCC3CC3OC(N)=O)c(OC3CC(C(N)=O)N(C(=O)CC(C)(C)C)C3)nc3ccccc23)CC1.
What is the InChIKey of [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate?
The InChIKey is VJYFPKRDYFTTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O7/c1-38(2,3)23-33(44)43-24-27(22-31(43)35(39)45)49-36-29(13-7-5-6-11-25-21-32(25)50-37(40)46)34(28-12-8-9-14-30(28)41-36)48-20-10-17-42-18-15-26(47-4)16-19-42/h8-9,12,14,25-27,31-32H,5-7,10-11,13,15-24H2,1-4H3,(H2,39,45)(H2,40,46).
What are the key properties of [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate?
[2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate has a molecular weight of 695.90 g/mol, XLogP of 4.97, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[5-carbamoyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-4-[3-(4-methoxypiperidin-1-yl)propoxy]quinolin-3-yl]pentyl]cyclopropyl] carbamate is sourced from PubChem (CID 123838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).