1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

C28H32N4O2 — CID 162887843

IUPAC1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
SMILESCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@@H]13
InChIInChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23+,24+,25-,27-,28-/m1/s1
InChIKeyQKUUVGNHUMKUAN-DHVVOBKPSA-N
MW456.59 g/mol
LogP3.58
Rot. Bonds1

About 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone (PubChem CID 162887843) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
PubChem CID162887843
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
SMILESCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@@H]13
InChIInChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23+,24+,25-,27-,28-/m1/s1
InChIKeyQKUUVGNHUMKUAN-DHVVOBKPSA-N
XLogP3.58
TPSA51.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one
CID 102209795
1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one
CID 162899966
(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde
CID 44575540
(8bS)-8b-[(8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 100973102
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-phenylmethanone
CID 22215715
(3aS,8bS)-5-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 23650594
(3aR,8bR)-5-[(3aR,8bR)-5-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 162901349
1-methylspiro[2,3-dihydroquinoline-4,2'-cyclopropane]-1'-carboxylic acid
CID 84682733
methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate
CID 101409626
(2'S,3R)-1'-acetyl-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615777
4-methyl-8b-(4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162970300
(3aR,8bS)-8b-[(3aR,8bS)-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-8b-yl]-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 15459547

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone?
The IUPAC name of 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone (CID 162887843) is 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone?
The canonical SMILES for 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone is CC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@@H]13.
What is the InChIKey of 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone?
The InChIKey is QKUUVGNHUMKUAN-DHVVOBKPSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23+,24+,25-,27-,28-/m1/s1.
What are the key properties of 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone?
1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone has a molecular weight of 456.59 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S,14S,22S,25R)-25-[(2S)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone is sourced from PubChem (CID 162887843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).