N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide

C30H35N5O3 — CID 71459379

IUPACN-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C30H35N5O3/c1-3-28(36)31-16-7-6-12-26(33-29(37)25-15-14-23-10-4-5-11-24(23)21-25)30(38)35-19-17-34(18-20-35)27-13-8-9-22(2)32-27/h3-5,8-11,13-15,21,26H,1,6-7,12,16-20H2,2H3,(H,31,36)(H,33,37)/t26-/m0/s1
InChIKeyLGNAHQIURFVUDM-SANMLTNESA-N
MW513.64 g/mol
LogP3.46
Rot. Bonds10

About N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide

N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide (PubChem CID 71459379) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
PubChem CID71459379
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC NameN-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C30H35N5O3/c1-3-28(36)31-16-7-6-12-26(33-29(37)25-15-14-23-10-4-5-11-24(23)21-25)30(38)35-19-17-34(18-20-35)27-13-8-9-22(2)32-27/h3-5,8-11,13-15,21,26H,1,6-7,12,16-20H2,2H3,(H,31,36)(H,33,37)/t26-/m0/s1
InChIKeyLGNAHQIURFVUDM-SANMLTNESA-N
XLogP3.46
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide (CID 71459379) is N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide is C=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide?
The InChIKey is LGNAHQIURFVUDM-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N5O3/c1-3-28(36)31-16-7-6-12-26(33-29(37)25-15-14-23-10-4-5-11-24(23)21-25)30(38)35-19-17-34(18-20-35)27-13-8-9-22(2)32-27/h3-5,8-11,13-15,21,26H,1,6-7,12,16-20H2,2H3,(H,31,36)(H,33,37)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide?
N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 71459379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).