N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C22H26N4O2 — CID 126919270

IUPACN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)C1OCCc2ccccc21
InChIInChI=1S/C22H26N4O2/c27-22(21-18-7-3-1-5-16(18)9-10-28-21)23-12-15-13-26(14-15)20-11-17-6-2-4-8-19(17)24-25-20/h1,3,5,7,11,15,21H,2,4,6,8-10,12-14H2,(H,23,27)
InChIKeyURHLRQYICCXOLM-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.22
Rot. Bonds4

About N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 126919270) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID126919270
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)C1OCCc2ccccc21
InChIInChI=1S/C22H26N4O2/c27-22(21-18-7-3-1-5-16(18)9-10-28-21)23-12-15-13-26(14-15)20-11-17-6-2-4-8-19(17)24-25-20/h1,3,5,7,11,15,21H,2,4,6,8-10,12-14H2,(H,23,27)
InChIKeyURHLRQYICCXOLM-UHFFFAOYSA-N
XLogP2.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 126919270) is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)C1OCCc2ccccc21.
What is the InChIKey of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is URHLRQYICCXOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-22(21-18-7-3-1-5-16(18)9-10-28-21)23-12-15-13-26(14-15)20-11-17-6-2-4-8-19(17)24-25-20/h1,3,5,7,11,15,21H,2,4,6,8-10,12-14H2,(H,23,27).
What are the key properties of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 126919270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).