4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine

C30H30ClN5O2 — CID 172513091

About 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine

4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine (PubChem CID 172513091) has the molecular formula C30H30ClN5O2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine
• PubChem CID: 172513091
• Molecular Formula: C30H30ClN5O2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5cc(N)cc6ccccc56)cc4n2)OCCN3C)C1
• InChI: InChI=1S/C30H30ClN5O2/c1-18-15-30(8-5-9-36(30)16-18)17-38-29-33-24-14-23(22-13-20(32)12-19-6-3-4-7-21(19)22)26(31)27-25(24)28(34-29)35(2)10-11-37-27/h3-4,6-7,12-14H,1,5,8-11,15-17,32H2,2H3/t30-/m0/s1
• InChIKey: LBKVMKXEMIXJSO-PMERELPUSA-N
• XLogP: 5.69
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine?

The IUPAC name of 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine (CID 172513091) is 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine.

What is the SMILES notation for 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine?

The canonical SMILES for 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5cc(N)cc6ccccc56)cc4n2)OCCN3C)C1.

What is the InChIKey of 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine?

The InChIKey is LBKVMKXEMIXJSO-PMERELPUSA-N. The full InChI is InChI=1S/C30H30ClN5O2/c1-18-15-30(8-5-9-36(30)16-18)17-38-29-33-24-14-23(22-13-20(32)12-19-6-3-4-7-21(19)22)26(31)27-25(24)28(34-29)35(2)10-11-37-27/h3-4,6-7,12-14H,1,5,8-11,15-17,32H2,2H3/t30-/m0/s1.

What are the key properties of 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine?

4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine has a molecular weight of 528.06 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-13-methyl-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-amine is sourced from PubChem (CID 172513091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).