6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C33H45N7O7 — CID 171591200

IUPAC6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILES[C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCOCCOCCNC(C)=O)CC3)cc12
InChIInChI=1S/C33H45N7O7/c1-25(41)35-11-20-46-22-21-45-19-9-31(42)39-16-14-38(15-17-39)12-4-18-47-26-6-7-29-28(23-26)27(8-10-36-29)33(44)37-24-32(43)40-13-3-5-30(40)34-2/h6-8,10,23,30H,3-5,9,11-22,24H2,1H3,(H,35,41)(H,37,44)/t30-/m0/s1
InChIKeyMWKCBFFHBRQHGS-PMERELPUSA-N
MW651.77 g/mol
LogP1.30
Rot. Bonds17

About 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 171591200) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 g/mol. Its IUPAC name is 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID171591200
Molecular FormulaC33H45N7O7
Molecular Weight651.77 g/mol
Exact Mass651.34
IUPAC Name6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILES[C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCOCCOCCNC(C)=O)CC3)cc12
InChIInChI=1S/C33H45N7O7/c1-25(41)35-11-20-46-22-21-45-19-9-31(42)39-16-14-38(15-17-39)12-4-18-47-26-6-7-29-28(23-26)27(8-10-36-29)33(44)37-24-32(43)40-13-3-5-30(40)34-2/h6-8,10,23,30H,3-5,9,11-22,24H2,1H3,(H,35,41)(H,37,44)/t30-/m0/s1
InChIKeyMWKCBFFHBRQHGS-PMERELPUSA-N
XLogP1.30
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041541
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178
tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041542
6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 139406838
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 169450156
2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 177126379
2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid
CID 171454570
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
CID 177064082
4-[[2-(2-fluorosulfonyloxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-methoxyquinoline
CID 177168514
9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate
CID 172528196
N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline
CID 169258948

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 171591200) is 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is [C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCOCCOCCNC(C)=O)CC3)cc12.
What is the InChIKey of 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is MWKCBFFHBRQHGS-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N7O7/c1-25(41)35-11-20-46-22-21-45-19-9-31(42)39-16-14-38(15-17-39)12-4-18-47-26-6-7-29-28(23-26)27(8-10-36-29)33(44)37-24-32(43)40-13-3-5-30(40)34-2/h6-8,10,23,30H,3-5,9,11-22,24H2,1H3,(H,35,41)(H,37,44)/t30-/m0/s1.
What are the key properties of 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 651.77 g/mol, XLogP of 1.30, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 171591200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).