tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

C28H33N5O4 — CID 175486541

About tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 175486541) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 175486541
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: COCOc1cc2[nH]c(C)cc2cc1-c1ccc2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)ccc2n1
• InChI: InChI=1S/C28H33N5O4/c1-17-12-18-13-20(25(36-16-35-5)14-24(18)29-17)21-6-7-23-22(31-21)8-9-26(32-23)33-11-10-19(15-33)30-27(34)37-28(2,3)4/h6-9,12-14,19,29H,10-11,15-16H2,1-5H3,(H,30,34)/t19-/m0/s1
• InChIKey: HLWUYKXCIUVRQD-IBGZPJMESA-N
• XLogP: 5.17
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (CID 175486541) is tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is COCOc1cc2[nH]c(C)cc2cc1-c1ccc2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)ccc2n1.

What is the InChIKey of tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is HLWUYKXCIUVRQD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17-12-18-13-20(25(36-16-35-5)14-24(18)29-17)21-6-7-23-22(31-21)8-9-26(32-23)33-11-10-19(15-33)30-27(34)37-28(2,3)4/h6-9,12-14,19,29H,10-11,15-16H2,1-5H3,(H,30,34)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[6-[6-(methoxymethoxy)-2-methyl-1H-indol-5-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175486541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).