(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol

C18H18N4O — CID 137405816

IUPAC(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol
SMILESCn1ncc2c1CC[C@@H](C1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C18H18N4O/c1-21-15-7-6-13(18(23)14(15)8-20-21)17-12-5-3-2-4-11(12)16-9-19-10-22(16)17/h2-5,8-10,13,17-18,23H,6-7H2,1H3/t13-,17?,18-/m0/s1
InChIKeyYGZYVSXXPMBBFJ-VCMPKCBFSA-N
MW306.37 g/mol
LogP2.48
Rot. Bonds1

About (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol

(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol (PubChem CID 137405816) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol
PubChem CID137405816
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol
SMILESCn1ncc2c1CC[C@@H](C1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C18H18N4O/c1-21-15-7-6-13(18(23)14(15)8-20-21)17-12-5-3-2-4-11(12)16-9-19-10-22(16)17/h2-5,8-10,13,17-18,23H,6-7H2,1H3/t13-,17?,18-/m0/s1
InChIKeyYGZYVSXXPMBBFJ-VCMPKCBFSA-N
XLogP2.48
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol
CID 129282520
(1S,2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129282975
(5S,6R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 137405791
(5S,6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 129296383
(7S,8R)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-8-ol
CID 129283762
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(5S,6S)-2-amino-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinazolin-5-ol
CID 129282996
(1S,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol;(1R,2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 159984878
(7R,8R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129283070
(5R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinoxalin-5-ol
CID 129296075
7-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroquinolin-8-ol
CID 129296165
(7R,8S)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129296780

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol?
The IUPAC name of (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol (CID 137405816) is (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol.
What is the SMILES notation for (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol?
The canonical SMILES for (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol is Cn1ncc2c1CC[C@@H](C1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol?
The InChIKey is YGZYVSXXPMBBFJ-VCMPKCBFSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21-15-7-6-13(18(23)14(15)8-20-21)17-12-5-3-2-4-11(12)16-9-19-10-22(16)17/h2-5,8-10,13,17-18,23H,6-7H2,1H3/t13-,17?,18-/m0/s1.
What are the key properties of (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol?
(4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol has a molecular weight of 306.37 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-ol is sourced from PubChem (CID 137405816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).