(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

C30H36N2O2 — CID 12068929

IUPAC(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC=C[C@@H](CC)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1
InChIInChI=1S/C30H36N2O2/c1-4-21(5-2)23-17-27-29-24(22-13-9-10-14-25(22)31(29)3)18-26(28(23)30-33-15-16-34-30)32(27)19-20-11-7-6-8-12-20/h4,6-14,21,23,26-28,30H,1,5,15-19H2,2-3H3/t21-,23-,26-,27-,28-/m0/s1
InChIKeyQCFYAVIVPYTTQA-MJKWQMTMSA-N
MW456.63 g/mol
LogP5.87
Rot. Bonds6

About (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (PubChem CID 12068929) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
PubChem CID12068929
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESC=C[C@@H](CC)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1
InChIInChI=1S/C30H36N2O2/c1-4-21(5-2)23-17-27-29-24(22-13-9-10-14-25(22)31(29)3)18-26(28(23)30-33-15-16-34-30)32(27)19-20-11-7-6-8-12-20/h4,6-14,21,23,26-28,30H,1,5,15-19H2,2-3H3/t21-,23-,26-,27-,28-/m0/s1
InChIKeyQCFYAVIVPYTTQA-MJKWQMTMSA-N
XLogP5.87
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The IUPAC name of (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (CID 12068929) is (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.
What is the SMILES notation for (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The canonical SMILES for (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is C=C[C@@H](CC)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1.
What is the InChIKey of (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The InChIKey is QCFYAVIVPYTTQA-MJKWQMTMSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-4-21(5-2)23-17-27-29-24(22-13-9-10-14-25(22)31(29)3)18-26(28(23)30-33-15-16-34-30)32(27)19-20-11-7-6-8-12-20/h4,6-14,21,23,26-28,30H,1,5,15-19H2,2-3H3/t21-,23-,26-,27-,28-/m0/s1.
What are the key properties of (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
(1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene has a molecular weight of 456.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13S,14S)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-14-[(3R)-pent-1-en-3-yl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is sourced from PubChem (CID 12068929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).