6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one

C27H29N5O3 — CID 71516780

IUPAC6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(CCC3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)CC3)ccc21
InChIInChI=1S/C27H29N5O3/c33-26(25-7-4-20-16-22(5-8-23(20)25)32-17-28-29-30-32)31-12-9-18(10-13-31)1-2-19-3-6-24-21(15-19)11-14-35-27(24)34/h3,5-6,8,15-18,25H,1-2,4,7,9-14H2
InChIKeySWPQMFFUTSLGEH-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.28
Rot. Bonds5

About 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one

6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 71516780) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID71516780
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(CCC3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)CC3)ccc21
InChIInChI=1S/C27H29N5O3/c33-26(25-7-4-20-16-22(5-8-23(20)25)32-17-28-29-30-32)31-12-9-18(10-13-31)1-2-19-3-6-24-21(15-19)11-14-35-27(24)34/h3,5-6,8,15-18,25H,1-2,4,7,9-14H2
InChIKeySWPQMFFUTSLGEH-UHFFFAOYSA-N
XLogP3.28
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 71516780) is 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one is O=C1OCCc2cc(CCC3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)CC3)ccc21.
What is the InChIKey of 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is SWPQMFFUTSLGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c33-26(25-7-4-20-16-22(5-8-23(20)25)32-17-28-29-30-32)31-12-9-18(10-13-31)1-2-19-3-6-24-21(15-19)11-14-35-27(24)34/h3,5-6,8,15-18,25H,1-2,4,7,9-14H2.
What are the key properties of 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one?
6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 471.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71516780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).