(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C27H31N5O3 — CID 125007610

IUPAC(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(-c2ccc(C(=O)N3CCC[C@]4(CC3)CN(CCc3ccccc3)C(=O)CO4)cn2)cn1
InChIInChI=1S/C27H31N5O3/c1-30-18-23(17-29-30)24-9-8-22(16-28-24)26(34)31-13-5-11-27(12-15-31)20-32(25(33)19-35-27)14-10-21-6-3-2-4-7-21/h2-4,6-9,16-18H,5,10-15,19-20H2,1H3/t27-/m0/s1
InChIKeyUOXNWQWWZXCYNC-MHZLTWQESA-N
MW473.58 g/mol
LogP2.95
Rot. Bonds5

About (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 125007610) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID125007610
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(-c2ccc(C(=O)N3CCC[C@]4(CC3)CN(CCc3ccccc3)C(=O)CO4)cn2)cn1
InChIInChI=1S/C27H31N5O3/c1-30-18-23(17-29-30)24-9-8-22(16-28-24)26(34)31-13-5-11-27(12-15-31)20-32(25(33)19-35-27)14-10-21-6-3-2-4-7-21/h2-4,6-9,16-18H,5,10-15,19-20H2,1H3/t27-/m0/s1
InChIKeyUOXNWQWWZXCYNC-MHZLTWQESA-N
XLogP2.95
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 125007610) is (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is Cn1cc(-c2ccc(C(=O)N3CCC[C@]4(CC3)CN(CCc3ccccc3)C(=O)CO4)cn2)cn1.
What is the InChIKey of (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is UOXNWQWWZXCYNC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N5O3/c1-30-18-23(17-29-30)24-9-8-22(16-28-24)26(34)31-13-5-11-27(12-15-31)20-32(25(33)19-35-27)14-10-21-6-3-2-4-7-21/h2-4,6-9,16-18H,5,10-15,19-20H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 473.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 125007610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).