10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine

C49H37N5 — CID 145243100

IUPAC10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine
SMILESC=Nc1cnccc1C(NC)c1cccc2ccccc12.Cn1c2ccccc2c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc21
InChIInChI=1S/C31H20N2.C18H17N3/c1-32-27-11-5-2-8-21(27)24-16-19(14-15-28(24)32)20-17-25-22-9-3-6-12-29(22)33-30-13-7-4-10-23(30)26(18-20)31(25)33;1-19-17-12-21-11-10-16(17)18(20-2)15-9-5-7-13-6-3-4-8-14(13)15/h2-18H,1H3;3-12,18,20H,1H2,2H3
InChIKeyATHYUBJBZUVIND-UHFFFAOYSA-N
MW695.87 g/mol
LogP12.02
Rot. Bonds5

About 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine

10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine (PubChem CID 145243100) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine.

Molecular Properties

Compound Name10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine
PubChem CID145243100
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine
SMILESC=Nc1cnccc1C(NC)c1cccc2ccccc12.Cn1c2ccccc2c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc21
InChIInChI=1S/C31H20N2.C18H17N3/c1-32-27-11-5-2-8-21(27)24-16-19(14-15-28(24)32)20-17-25-22-9-3-6-12-29(22)33-30-13-7-4-10-23(30)26(18-20)31(25)33;1-19-17-12-21-11-10-16(17)18(20-2)15-9-5-7-13-6-3-4-8-14(13)15/h2-18H,1H3;3-12,18,20H,1H2,2H3
InChIKeyATHYUBJBZUVIND-UHFFFAOYSA-N
XLogP12.02
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine?
The IUPAC name of 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine (CID 145243100) is 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine.
What is the SMILES notation for 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine?
The canonical SMILES for 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine is C=Nc1cnccc1C(NC)c1cccc2ccccc12.Cn1c2ccccc2c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc21.
What is the InChIKey of 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine?
The InChIKey is ATHYUBJBZUVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2.C18H17N3/c1-32-27-11-5-2-8-21(27)24-16-19(14-15-28(24)32)20-17-25-22-9-3-6-12-29(22)33-30-13-7-4-10-23(30)26(18-20)31(25)33;1-19-17-12-21-11-10-16(17)18(20-2)15-9-5-7-13-6-3-4-8-14(13)15/h2-18H,1H3;3-12,18,20H,1H2,2H3.
What are the key properties of 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine?
10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine has a molecular weight of 695.87 g/mol, XLogP of 12.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9-methylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;N-methyl-1-[3-(methylideneamino)-4-pyridinyl]-1-naphthalen-1-ylmethanamine is sourced from PubChem (CID 145243100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).