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

C48H54N14O6 — CID 86693044

IUPAC(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/2C24H27N7O3/c2*1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2*2-5,13,15-17H,6-12,14H2,1H3/t17-;/m0./s1
InChIKeyBSGCPNZXQHTNNB-LMOVPXPDSA-N
MW923.05 g/mol
LogP2.18
Rot. Bonds12

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

(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 86693044) has the molecular formula C48H54N14O6 and a molecular weight of 923.05 g/mol. Its IUPAC name is (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID86693044
Molecular FormulaC48H54N14O6
Molecular Weight923.05 g/mol
Exact Mass922.44
IUPAC Name(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/2C24H27N7O3/c2*1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2*2-5,13,15-17H,6-12,14H2,1H3/t17-;/m0./s1
InChIKeyBSGCPNZXQHTNNB-LMOVPXPDSA-N
XLogP2.18
TPSA212.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.05
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 86693044) is (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.C[C@H]1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is BSGCPNZXQHTNNB-LMOVPXPDSA-N. The full InChI is InChI=1S/2C24H27N7O3/c2*1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2*2-5,13,15-17H,6-12,14H2,1H3/t17-;/m0./s1.
What are the key properties of (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 923.05 g/mol, XLogP of 2.18, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 86693044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).