1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

C26H29N5O4 — CID 25008593

IUPAC1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESCO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2
InChIInChI=1S/C26H29N5O4/c1-33-25-17-30(8-9-31-22-12-18(14-27)2-3-19(22)4-5-26(31)32)7-6-21(25)29-15-20-13-23-24(16-28-20)35-11-10-34-23/h2-5,12-13,16,21,25,29H,6-11,15,17H2,1H3/t21-,25-/m0/s1
InChIKeyXMIYZMBRDBBHKC-OFVILXPXSA-N
MW475.55 g/mol
LogP1.92
Rot. Bonds7

About 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 25008593) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
PubChem CID25008593
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESCO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2
InChIInChI=1S/C26H29N5O4/c1-33-25-17-30(8-9-31-22-12-18(14-27)2-3-19(22)4-5-26(31)32)7-6-21(25)29-15-20-13-23-24(16-28-20)35-11-10-34-23/h2-5,12-13,16,21,25,29H,6-11,15,17H2,1H3/t21-,25-/m0/s1
InChIKeyXMIYZMBRDBBHKC-OFVILXPXSA-N
XLogP1.92
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 25008593) is 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2.
What is the InChIKey of 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is XMIYZMBRDBBHKC-OFVILXPXSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-33-25-17-30(8-9-31-22-12-18(14-27)2-3-19(22)4-5-26(31)32)7-6-21(25)29-15-20-13-23-24(16-28-20)35-11-10-34-23/h2-5,12-13,16,21,25,29H,6-11,15,17H2,1H3/t21-,25-/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 475.55 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 25008593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).