(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

C27H29N7O4 — CID 140677615

About (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

(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 (PubChem CID 140677615) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140677615
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: (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
• SMILES: C[C@H]1Cc2cc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)CC4CO3)ccc2C(=O)O1
• InChI: InChI=1S/C27H29N7O4/c1-16-10-18-11-17(2-3-20(18)27(36)38-16)24-13-32-8-9-33(12-19(32)14-37-24)26(35)22-4-6-23-21(22)5-7-25(29-23)34-15-28-30-31-34/h2-3,5,7,11,15-16,19,22,24H,4,6,8-10,12-14H2,1H3/t16-,19?,22?,24+/m0/s1
• InChIKey: ZQXLHKNJQHWMKP-FBFOXBPPSA-N
• XLogP: 1.47
• TPSA: 115.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1Cc2cc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)CC4CO3)ccc2C(=O)O1.

What is the InChIKey of (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?

The InChIKey is ZQXLHKNJQHWMKP-FBFOXBPPSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-16-10-18-11-17(2-3-20(18)27(36)38-16)24-13-32-8-9-33(12-19(32)14-37-24)26(35)22-4-6-23-21(22)5-7-25(29-23)34-15-28-30-31-34/h2-3,5,7,11,15-16,19,22,24H,4,6,8-10,12-14H2,1H3/t16-,19?,22?,24+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 515.57 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140677615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).