tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C34H49N5O5 — CID 76732482

About tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 76732482) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 76732482
• Molecular Formula: C34H49N5O5
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.37
• IUPAC Name: tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCN(CC)CCN1CN(c2ccccc2)C2(CCN(C(=O)C(Cc3ccc(OC)cc3)NC(=O)OC(C)(C)C)CC2)C1=O
• InChI: InChI=1S/C34H49N5O5/c1-7-36(8-2)22-23-38-25-39(27-12-10-9-11-13-27)34(31(38)41)18-20-37(21-19-34)30(40)29(35-32(42)44-33(3,4)5)24-26-14-16-28(43-6)17-15-26/h9-17,29H,7-8,18-25H2,1-6H3,(H,35,42)
• InChIKey: DDSHINGKGRWHPR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 76732482) is tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is CCN(CC)CCN1CN(c2ccccc2)C2(CCN(C(=O)C(Cc3ccc(OC)cc3)NC(=O)OC(C)(C)C)CC2)C1=O.

What is the InChIKey of tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is DDSHINGKGRWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O5/c1-7-36(8-2)22-23-38-25-39(27-12-10-9-11-13-27)34(31(38)41)18-20-37(21-19-34)30(40)29(35-32(42)44-33(3,4)5)24-26-14-16-28(43-6)17-15-26/h9-17,29H,7-8,18-25H2,1-6H3,(H,35,42).

What are the key properties of tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 607.80 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 76732482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).