N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide

C27H32FN5O3 — CID 126739161

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCOC(CO)C4)cnc23)C1
InChIInChI=1S/C27H32FN5O3/c1-16-8-17(10-18(29)9-16)21-4-5-30-13-25(21)32-27(35)22-2-3-24(28)23-11-19(12-31-26(22)23)33-6-7-36-20(14-33)15-34/h2-5,11-13,16-18,20,34H,6-10,14-15,29H2,1H3,(H,32,35)/t16-,17+,18-,20?/m0/s1
InChIKeyIQTLRVTUDQWQCI-JTUYAUNFSA-N
MW493.58 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide (PubChem CID 126739161) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide
PubChem CID126739161
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCOC(CO)C4)cnc23)C1
InChIInChI=1S/C27H32FN5O3/c1-16-8-17(10-18(29)9-16)21-4-5-30-13-25(21)32-27(35)22-2-3-24(28)23-11-19(12-31-26(22)23)33-6-7-36-20(14-33)15-34/h2-5,11-13,16-18,20,34H,6-10,14-15,29H2,1H3,(H,32,35)/t16-,17+,18-,20?/m0/s1
InChIKeyIQTLRVTUDQWQCI-JTUYAUNFSA-N
XLogP3.45
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide (CID 126739161) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCOC(CO)C4)cnc23)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide?
The InChIKey is IQTLRVTUDQWQCI-JTUYAUNFSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-16-8-17(10-18(29)9-16)21-4-5-30-13-25(21)32-27(35)22-2-3-24(28)23-11-19(12-31-26(22)23)33-6-7-36-20(14-33)15-34/h2-5,11-13,16-18,20,34H,6-10,14-15,29H2,1H3,(H,32,35)/t16-,17+,18-,20?/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[2-(hydroxymethyl)morpholin-4-yl]quinoline-8-carboxamide is sourced from PubChem (CID 126739161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).