N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide

C38H50N4O3 — CID 46237960

IUPACN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C38H50N4O3/c43-36(34-15-14-32-11-4-5-12-33(32)28-34)40-38(18-6-7-19-38)37(44)39-35(27-30-9-2-1-3-10-30)13-8-20-41-21-23-42(24-22-41)29-31-16-25-45-26-17-31/h1-5,9-12,14-15,28,31,35H,6-8,13,16-27,29H2,(H,39,44)(H,40,43)/t35-/m0/s1
InChIKeyZXRIWIVIXXWDGK-DHUJRADRSA-N
MW610.84 g/mol
LogP5.43
Rot. Bonds12

About N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide

N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide (PubChem CID 46237960) has the molecular formula C38H50N4O3 and a molecular weight of 610.84 g/mol. Its IUPAC name is N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide
PubChem CID46237960
Molecular FormulaC38H50N4O3
Molecular Weight610.84 g/mol
Exact Mass610.39
IUPAC NameN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C38H50N4O3/c43-36(34-15-14-32-11-4-5-12-33(32)28-34)40-38(18-6-7-19-38)37(44)39-35(27-30-9-2-1-3-10-30)13-8-20-41-21-23-42(24-22-41)29-31-16-25-45-26-17-31/h1-5,9-12,14-15,28,31,35H,6-8,13,16-27,29H2,(H,39,44)(H,40,43)/t35-/m0/s1
InChIKeyZXRIWIVIXXWDGK-DHUJRADRSA-N
XLogP5.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide (CID 46237960) is N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide is O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?
The InChIKey is ZXRIWIVIXXWDGK-DHUJRADRSA-N. The full InChI is InChI=1S/C38H50N4O3/c43-36(34-15-14-32-11-4-5-12-33(32)28-34)40-38(18-6-7-19-38)37(44)39-35(27-30-9-2-1-3-10-30)13-8-20-41-21-23-42(24-22-41)29-31-16-25-45-26-17-31/h1-5,9-12,14-15,28,31,35H,6-8,13,16-27,29H2,(H,39,44)(H,40,43)/t35-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide?
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide has a molecular weight of 610.84 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]naphthalene-2-carboxamide is sourced from PubChem (CID 46237960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).