N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide

C30H39N7O2 — CID 118646901

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(N5CCOCC5)CC4)cc3n2)C1
InChIInChI=1S/C30H39N7O2/c1-21-16-23(31)20-37(19-21)29-6-9-32-18-28(29)34-30(38)26-5-3-22-2-4-25(17-27(22)33-26)35-10-7-24(8-11-35)36-12-14-39-15-13-36/h2-6,9,17-18,21,23-24H,7-8,10-16,19-20,31H2,1H3,(H,34,38)/t21-,23+/m1/s1
InChIKeyPORPRYAASXENEB-GGAORHGYSA-N
MW529.69 g/mol
LogP3.36
Rot. Bonds5

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide (PubChem CID 118646901) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide
PubChem CID118646901
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(N5CCOCC5)CC4)cc3n2)C1
InChIInChI=1S/C30H39N7O2/c1-21-16-23(31)20-37(19-21)29-6-9-32-18-28(29)34-30(38)26-5-3-22-2-4-25(17-27(22)33-26)35-10-7-24(8-11-35)36-12-14-39-15-13-36/h2-6,9,17-18,21,23-24H,7-8,10-16,19-20,31H2,1H3,(H,34,38)/t21-,23+/m1/s1
InChIKeyPORPRYAASXENEB-GGAORHGYSA-N
XLogP3.36
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide (CID 118646901) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(N5CCOCC5)CC4)cc3n2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide?
The InChIKey is PORPRYAASXENEB-GGAORHGYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-21-16-23(31)20-37(19-21)29-6-9-32-18-28(29)34-30(38)26-5-3-22-2-4-25(17-27(22)33-26)35-10-7-24(8-11-35)36-12-14-39-15-13-36/h2-6,9,17-18,21,23-24H,7-8,10-16,19-20,31H2,1H3,(H,34,38)/t21-,23+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(4-morpholin-4-ylpiperidin-1-yl)quinoline-2-carboxamide is sourced from PubChem (CID 118646901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).