13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene

C32H29NO — CID 122399333

IUPAC13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene
SMILESCO[C@H](c1cc(C)c2c3ccc(c2n1)CCc1ccc(cc1)CC3)c1cccc2ccccc12
InChIInChI=1S/C32H29NO/c1-21-20-29(32(34-2)28-9-5-7-24-6-3-4-8-27(24)28)33-31-26-17-15-23-12-10-22(11-13-23)14-16-25(18-19-26)30(21)31/h3-13,18-20,32H,14-17H2,1-2H3/t32-/m0/s1
InChIKeyRBCMNZLIOMKJNM-YTTGMZPUSA-N
MW443.59 g/mol
LogP7.32
Rot. Bonds3

About 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene

13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene (PubChem CID 122399333) has the molecular formula C32H29NO and a molecular weight of 443.59 g/mol. Its IUPAC name is 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene.

Molecular Properties

Compound Name13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene
PubChem CID122399333
Molecular FormulaC32H29NO
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene
SMILESCO[C@H](c1cc(C)c2c3ccc(c2n1)CCc1ccc(cc1)CC3)c1cccc2ccccc12
InChIInChI=1S/C32H29NO/c1-21-20-29(32(34-2)28-9-5-7-24-6-3-4-8-27(24)28)33-31-26-17-15-23-12-10-22(11-13-23)14-16-25(18-19-26)30(21)31/h3-13,18-20,32H,14-17H2,1-2H3/t32-/m0/s1
InChIKeyRBCMNZLIOMKJNM-YTTGMZPUSA-N
XLogP7.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene?
The IUPAC name of 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene (CID 122399333) is 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene.
What is the SMILES notation for 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene?
The canonical SMILES for 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene is CO[C@H](c1cc(C)c2c3ccc(c2n1)CCc1ccc(cc1)CC3)c1cccc2ccccc12.
What is the InChIKey of 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene?
The InChIKey is RBCMNZLIOMKJNM-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H29NO/c1-21-20-29(32(34-2)28-9-5-7-24-6-3-4-8-27(24)28)33-31-26-17-15-23-12-10-22(11-13-23)14-16-25(18-19-26)30(21)31/h3-13,18-20,32H,14-17H2,1-2H3/t32-/m0/s1.
What are the key properties of 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene?
13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene has a molecular weight of 443.59 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(S)-methoxy(naphthalen-1-yl)methyl]-15-methyl-12-azatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,12,14,17,19-octaene is sourced from PubChem (CID 122399333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).