About N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide (PubChem CID 11849450) has the molecular formula C34H40ClN5O
and a molecular weight of 570.18 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide |
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| PubChem CID | 11849450 |
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| Molecular Formula | C34H40ClN5O |
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| Molecular Weight | 570.18 g/mol |
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| Exact Mass | 569.29 |
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| IUPAC Name | N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide |
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| SMILES | O=C(c1ccc2ccccc2c1)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1 |
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| InChI | InChI=1S/C34H40ClN5O/c35-30-11-12-31-32(13-15-37-33(31)24-30)36-14-3-16-38-19-21-39(22-20-38)17-4-18-40(25-26-7-8-26)34(41)29-10-9-27-5-1-2-6-28(27)23-29/h1-2,5-6,9-13,15,23-24,26H,3-4,7-8,14,16-22,25H2,(H,36,37) |
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| InChIKey | VFRCDCIXWSJNJI-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 51.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.18 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide (CID 11849450) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide is O=C(c1ccc2ccccc2c1)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide?
The InChIKey is VFRCDCIXWSJNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O/c35-30-11-12-31-32(13-15-37-33(31)24-30)36-14-3-16-38-19-21-39(22-20-38)17-4-18-40(25-26-7-8-26)34(41)29-10-9-27-5-1-2-6-28(27)23-29/h1-2,5-6,9-13,15,23-24,26H,3-4,7-8,14,16-22,25H2,(H,36,37).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide has a molecular weight of 570.18 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-N-(cyclopropylmethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 11849450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).