N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide

C25H29N5O3 — CID 54767511

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCOC[C@@H]4O)nc4c3CCCC4)cn2)cn1
InChIInChI=1S/C25H29N5O3/c1-30-14-18(13-27-30)20-7-6-16(12-26-20)10-17-11-23(28-21-5-3-2-4-19(17)21)25(32)29-22-8-9-33-15-24(22)31/h6-7,11-14,22,24,31H,2-5,8-10,15H2,1H3,(H,29,32)/t22-,24-/m0/s1
InChIKeyOMNFHTOEEWJZHL-UPVQGACJSA-N
MW447.54 g/mol
LogP2.23
Rot. Bonds5

About N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide

N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide (PubChem CID 54767511) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
PubChem CID54767511
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCOC[C@@H]4O)nc4c3CCCC4)cn2)cn1
InChIInChI=1S/C25H29N5O3/c1-30-14-18(13-27-30)20-7-6-16(12-26-20)10-17-11-23(28-21-5-3-2-4-19(17)21)25(32)29-22-8-9-33-15-24(22)31/h6-7,11-14,22,24,31H,2-5,8-10,15H2,1H3,(H,29,32)/t22-,24-/m0/s1
InChIKeyOMNFHTOEEWJZHL-UPVQGACJSA-N
XLogP2.23
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide (CID 54767511) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCOC[C@@H]4O)nc4c3CCCC4)cn2)cn1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The InChIKey is OMNFHTOEEWJZHL-UPVQGACJSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-30-14-18(13-27-30)20-7-6-16(12-26-20)10-17-11-23(28-21-5-3-2-4-19(17)21)25(32)29-22-8-9-33-15-24(22)31/h6-7,11-14,22,24,31H,2-5,8-10,15H2,1H3,(H,29,32)/t22-,24-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 54767511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).