(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C27H31N3O3 — CID 90346582

IUPAC(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCN)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(32-2)29-19-23)30-18-16-27(15-6-17-28,33-26(30)31)24-7-4-3-5-8-24/h3-5,7-14,19-20H,6,15-18,28H2,1-2H3/t20-,27+/m0/s1
InChIKeyYIETYRFHXLUUNQ-CCLHPLFOSA-N
MW445.56 g/mol
LogP5.29
Rot. Bonds8

About (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 90346582) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID90346582
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCN)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(32-2)29-19-23)30-18-16-27(15-6-17-28,33-26(30)31)24-7-4-3-5-8-24/h3-5,7-14,19-20H,6,15-18,28H2,1-2H3/t20-,27+/m0/s1
InChIKeyYIETYRFHXLUUNQ-CCLHPLFOSA-N
XLogP5.29
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 90346582) is (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCN)(c4ccccc4)OC3=O)cc2)cn1.
What is the InChIKey of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is YIETYRFHXLUUNQ-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(32-2)29-19-23)30-18-16-27(15-6-17-28,33-26(30)31)24-7-4-3-5-8-24/h3-5,7-14,19-20H,6,15-18,28H2,1-2H3/t20-,27+/m0/s1.
What are the key properties of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 445.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 90346582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).