2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate

C38H42N4O7 — CID 123410321

IUPAC2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)OCCN1CCCCC1
InChIInChI=1S/C38H42N4O7/c43-33-16-14-31(32-15-17-35(45)40-37(32)33)34(44)24-39-23-29-12-13-30(49-29)25-48-28-11-7-10-27(22-28)36(26-8-3-1-4-9-26)41-38(46)47-21-20-42-18-5-2-6-19-42/h1,3-4,7-17,22,34,36,39,43-44H,2,5-6,18-21,23-25H2,(H,40,45)(H,41,46)
InChIKeyRHFNQTWJFAJHQW-UHFFFAOYSA-N
MW666.78 g/mol
LogP5.53
Rot. Bonds14

About 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate

2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 123410321) has the molecular formula C38H42N4O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
PubChem CID123410321
Molecular FormulaC38H42N4O7
Molecular Weight666.78 g/mol
Exact Mass666.31
IUPAC Name2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)OCCN1CCCCC1
InChIInChI=1S/C38H42N4O7/c43-33-16-14-31(32-15-17-35(45)40-37(32)33)34(44)24-39-23-29-12-13-30(49-29)25-48-28-11-7-10-27(22-28)36(26-8-3-1-4-9-26)41-38(46)47-21-20-42-18-5-2-6-19-42/h1,3-4,7-17,22,34,36,39,43-44H,2,5-6,18-21,23-25H2,(H,40,45)(H,41,46)
InChIKeyRHFNQTWJFAJHQW-UHFFFAOYSA-N
XLogP5.53
TPSA149.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

[(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204202
[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
CID 90200355
[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134357978
[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71093152
[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204029
[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204053
2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134346305
[(3,5-difluorophenyl)-[3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
CID 71093384
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200521
[(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204415
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71256756
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 71257137

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 123410321) is 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is RHFNQTWJFAJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O7/c43-33-16-14-31(32-15-17-35(45)40-37(32)33)34(44)24-39-23-29-12-13-30(49-29)25-48-28-11-7-10-27(22-28)36(26-8-3-1-4-9-26)41-38(46)47-21-20-42-18-5-2-6-19-42/h1,3-4,7-17,22,34,36,39,43-44H,2,5-6,18-21,23-25H2,(H,40,45)(H,41,46).
What are the key properties of 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?
2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 666.78 g/mol, XLogP of 5.53, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 123410321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).