(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde

C33H45N3O3 — CID 71665547

IUPAC(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)N3[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C33H45N3O3/c1-20(2)27-29(39)36-25(28(38)34(27)7)18-33(22-11-8-9-12-24(22)35(19-37)30(33)36)17-23-21(3)13-14-26-31(4,5)15-10-16-32(23,26)6/h8-9,11-12,19-20,23,25-27,30H,3,10,13-18H2,1-2,4-7H3/t23-,25-,26-,27-,30-,32+,33-/m0/s1
InChIKeyITMWMZIGMMDMQK-WHYFKYNSSA-N
MW531.74 g/mol
LogP5.51
Rot. Bonds4

About (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde

(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde (PubChem CID 71665547) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
PubChem CID71665547
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)N3[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C33H45N3O3/c1-20(2)27-29(39)36-25(28(38)34(27)7)18-33(22-11-8-9-12-24(22)35(19-37)30(33)36)17-23-21(3)13-14-26-31(4,5)15-10-16-32(23,26)6/h8-9,11-12,19-20,23,25-27,30H,3,10,13-18H2,1-2,4-7H3/t23-,25-,26-,27-,30-,32+,33-/m0/s1
InChIKeyITMWMZIGMMDMQK-WHYFKYNSSA-N
XLogP5.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The IUPAC name of (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde (CID 71665547) is (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde.
What is the SMILES notation for (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The canonical SMILES for (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)N3[C@@H]1N(C=O)c1ccccc12.
What is the InChIKey of (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The InChIKey is ITMWMZIGMMDMQK-WHYFKYNSSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-20(2)27-29(39)36-25(28(38)34(27)7)18-33(22-11-8-9-12-24(22)35(19-37)30(33)36)17-23-21(3)13-14-26-31(4,5)15-10-16-32(23,26)6/h8-9,11-12,19-20,23,25-27,30H,3,10,13-18H2,1-2,4-7H3/t23-,25-,26-,27-,30-,32+,33-/m0/s1.
What are the key properties of (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
(1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde has a molecular weight of 531.74 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde is sourced from PubChem (CID 71665547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).