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

C26H29N5O3 — CID 125005968

IUPAC(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2C[C@@]3(CCCN(C(=O)c4ccc(-c5cnn(C)c5)nc4)CC3)OCC2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-19-4-7-22(8-5-19)31-18-26(34-17-24(31)32)10-3-12-30(13-11-26)25(33)20-6-9-23(27-14-20)21-15-28-29(2)16-21/h4-9,14-16H,3,10-13,17-18H2,1-2H3/t26-/m0/s1
InChIKeyUCVQZJFWMVRTRG-SANMLTNESA-N
MW459.55 g/mol
LogP3.22
Rot. Bonds3

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

(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 125005968) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID125005968
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2C[C@@]3(CCCN(C(=O)c4ccc(-c5cnn(C)c5)nc4)CC3)OCC2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-19-4-7-22(8-5-19)31-18-26(34-17-24(31)32)10-3-12-30(13-11-26)25(33)20-6-9-23(27-14-20)21-15-28-29(2)16-21/h4-9,14-16H,3,10-13,17-18H2,1-2H3/t26-/m0/s1
InChIKeyUCVQZJFWMVRTRG-SANMLTNESA-N
XLogP3.22
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 125005968) is (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4ccc(-c5cnn(C)c5)nc4)CC3)OCC2=O)cc1.
What is the InChIKey of (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is UCVQZJFWMVRTRG-SANMLTNESA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19-4-7-22(8-5-19)31-18-26(34-17-24(31)32)10-3-12-30(13-11-26)25(33)20-6-9-23(27-14-20)21-15-28-29(2)16-21/h4-9,14-16H,3,10-13,17-18H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 459.55 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 125005968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).