(1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate

C31H37N3O4 — CID 71176802

About (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate

(1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate (PubChem CID 71176802) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate
• PubChem CID: 71176802
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate
• SMILES: CC1(OC(=O)Nc2ccc(-c3c(N)c4ccc(OCC5COCC6C[C@H]56)cc4n3C3CCC3)cc2)CCC1
• InChI: InChI=1S/C31H37N3O4/c1-31(12-3-13-31)38-30(35)33-22-8-6-19(7-9-22)29-28(32)25-11-10-24(15-27(25)34(29)23-4-2-5-23)37-18-21-17-36-16-20-14-26(20)21/h6-11,15,20-21,23,26H,2-5,12-14,16-18,32H2,1H3,(H,33,35)/t20?,21?,26-/m0/s1
• InChIKey: IAHYBAPDCSWGBX-NSOLWDIASA-N
• XLogP: 6.77
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate?

The IUPAC name of (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate (CID 71176802) is (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate.

What is the SMILES notation for (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate?

The canonical SMILES for (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate is CC1(OC(=O)Nc2ccc(-c3c(N)c4ccc(OCC5COCC6C[C@H]56)cc4n3C3CCC3)cc2)CCC1.

What is the InChIKey of (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate?

The InChIKey is IAHYBAPDCSWGBX-NSOLWDIASA-N. The full InChI is InChI=1S/C31H37N3O4/c1-31(12-3-13-31)38-30(35)33-22-8-6-19(7-9-22)29-28(32)25-11-10-24(15-27(25)34(29)23-4-2-5-23)37-18-21-17-36-16-20-14-26(20)21/h6-11,15,20-21,23,26H,2-5,12-14,16-18,32H2,1H3,(H,33,35)/t20?,21?,26-/m0/s1.

What are the key properties of (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate?

(1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[4-[3-amino-1-cyclobutyl-6-[[(6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 71176802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).