[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone

C36H42N2O5 — CID 143066514

IUPAC[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN=CC[C@@H]3c3ccc(C(=O)C4CCC(Oc5ccccc5)C4)cc3)cc21
InChIInChI=1S/C36H42N2O5/c1-40-20-5-18-38-19-21-41-34-15-8-26(22-33(34)38)25-42-35-24-37-17-16-32(35)27-9-11-28(12-10-27)36(39)29-13-14-31(23-29)43-30-6-3-2-4-7-30/h2-4,6-12,15,17,22,29,31-32,35H,5,13-14,16,18-21,23-25H2,1H3/t29?,31?,32-,35+/m1/s1
InChIKeyCTYICZVQAFZNEQ-XBKDDCGJSA-N
MW582.74 g/mol
LogP6.50
Rot. Bonds12

About [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone

[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone (PubChem CID 143066514) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone.

Molecular Properties

Compound Name[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone
PubChem CID143066514
Molecular FormulaC36H42N2O5
Molecular Weight582.74 g/mol
Exact Mass582.31
IUPAC Name[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN=CC[C@@H]3c3ccc(C(=O)C4CCC(Oc5ccccc5)C4)cc3)cc21
InChIInChI=1S/C36H42N2O5/c1-40-20-5-18-38-19-21-41-34-15-8-26(22-33(34)38)25-42-35-24-37-17-16-32(35)27-9-11-28(12-10-27)36(39)29-13-14-31(23-29)43-30-6-3-2-4-7-30/h2-4,6-12,15,17,22,29,31-32,35H,5,13-14,16,18-21,23-25H2,1H3/t29?,31?,32-,35+/m1/s1
InChIKeyCTYICZVQAFZNEQ-XBKDDCGJSA-N
XLogP6.50
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone?
The IUPAC name of [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone (CID 143066514) is [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone.
What is the SMILES notation for [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone?
The canonical SMILES for [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone is COCCCN1CCOc2ccc(CO[C@H]3CN=CC[C@@H]3c3ccc(C(=O)C4CCC(Oc5ccccc5)C4)cc3)cc21.
What is the InChIKey of [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone?
The InChIKey is CTYICZVQAFZNEQ-XBKDDCGJSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-40-20-5-18-38-19-21-41-34-15-8-26(22-33(34)38)25-42-35-24-37-17-16-32(35)27-9-11-28(12-10-27)36(39)29-13-14-31(23-29)43-30-6-3-2-4-7-30/h2-4,6-12,15,17,22,29,31-32,35H,5,13-14,16,18-21,23-25H2,1H3/t29?,31?,32-,35+/m1/s1.
What are the key properties of [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone?
[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone has a molecular weight of 582.74 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-2,3,4,5-tetrahydropyridin-4-yl]phenyl]-(3-phenoxycyclopentyl)methanone is sourced from PubChem (CID 143066514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).