N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide

C29H30N6O6S — CID 170164703

About N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide

N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide (PubChem CID 170164703) has the molecular formula C29H30N6O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide
• PubChem CID: 170164703
• Molecular Formula: C29H30N6O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Oc2ccccc2N4)OCCO3)c1
• InChI: InChI=1S/C29H30N6O6S/c1-16(24-11-18(14-42-24)26(30)31)33-28(38)21-12-29(39-8-9-40-29)15-35(21)25(36)13-32-27(37)17-6-7-20-23(10-17)41-22-5-3-2-4-19(22)34-20/h2-7,10-11,14,16,21,34H,8-9,12-13,15H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t16-,21?/m1/s1
• InChIKey: OTZORHPYXWJKLZ-UJONTBEJSA-N
• XLogP: 2.83
• TPSA: 168.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide?

The IUPAC name of N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide (CID 170164703) is N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide.

What is the SMILES notation for N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide?

The canonical SMILES for N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Oc2ccccc2N4)OCCO3)c1.

What is the InChIKey of N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide?

The InChIKey is OTZORHPYXWJKLZ-UJONTBEJSA-N. The full InChI is InChI=1S/C29H30N6O6S/c1-16(24-11-18(14-42-24)26(30)31)33-28(38)21-12-29(39-8-9-40-29)15-35(21)25(36)13-32-27(37)17-6-7-20-23(10-17)41-22-5-3-2-4-19(22)34-20/h2-7,10-11,14,16,21,34H,8-9,12-13,15H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t16-,21?/m1/s1.

What are the key properties of N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide?

N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide has a molecular weight of 590.66 g/mol, XLogP of 2.83, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide is sourced from PubChem (CID 170164703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).