(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C48H58N14O4 — CID 159917360

IUPAC(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/2C24H29N7O2/c2*1-18-14-21-15-19(2-4-22(21)24(32)33-18)6-8-29-10-12-30(13-11-29)9-7-20-3-5-23(25-16-20)31-17-26-27-28-31/h2*2-5,15-18H,6-14H2,1H3/t2*18-/m10/s1
InChIKeyNXYKIDDFUGTHOX-JJMXQKMNSA-N
MW895.09 g/mol
LogP3.12
Rot. Bonds14

About (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 159917360) has the molecular formula C48H58N14O4 and a molecular weight of 895.09 g/mol. Its IUPAC name is (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID159917360
Molecular FormulaC48H58N14O4
Molecular Weight895.09 g/mol
Exact Mass894.48
IUPAC Name(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/2C24H29N7O2/c2*1-18-14-21-15-19(2-4-22(21)24(32)33-18)6-8-29-10-12-30(13-11-29)9-7-20-3-5-23(25-16-20)31-17-26-27-28-31/h2*2-5,15-18H,6-14H2,1H3/t2*18-/m10/s1
InChIKeyNXYKIDDFUGTHOX-JJMXQKMNSA-N
XLogP3.12
TPSA178.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.09
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 67515900
(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 69087527
(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 124925289
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180
4-methyl-3-(5-oxo-2H-furan-3-yl)-1-[1-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 134181479
3-(4-methyl-5-oxo-2H-furan-3-yl)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 145069969
1-(4-methyl-5-oxo-2H-furan-3-yl)-3-[3-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]imidazolidin-2-one
CID 134181444
3-[2,2-difluoro-9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-methyl-2H-furan-5-one
CID 139303647
2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol
CID 67516823
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
CID 69087479
6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 69087539
(3S)-3-methyl-6-[(3S)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one
CID 140677615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 159917360) is (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is C[C@@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(CCc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.
What is the InChIKey of (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is NXYKIDDFUGTHOX-JJMXQKMNSA-N. The full InChI is InChI=1S/2C24H29N7O2/c2*1-18-14-21-15-19(2-4-22(21)24(32)33-18)6-8-29-10-12-30(13-11-29)9-7-20-3-5-23(25-16-20)31-17-26-27-28-31/h2*2-5,15-18H,6-14H2,1H3/t2*18-/m10/s1.
What are the key properties of (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 895.09 g/mol, XLogP of 3.12, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 159917360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).