(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

C27H43N5O3 — CID 145499074

IUPAC(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESCCCC/C=C1\C(C2CC2)NCCOc2c(CC)ccnc2CCCNC(=O)CNC(=O)CN1C
InChIInChI=1S/C27H43N5O3/c1-4-6-7-10-23-26(21-11-12-21)30-16-17-35-27-20(5-2)13-15-28-22(27)9-8-14-29-24(33)18-31-25(34)19-32(23)3/h10,13,15,21,26,30H,4-9,11-12,14,16-19H2,1-3H3,(H,29,33)(H,31,34)/b23-10+
InChIKeyNACSEXGKKKRGCH-AUEPDCJTSA-N
MW485.67 g/mol
LogP2.58
Rot. Bonds5

About (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (PubChem CID 145499074) has the molecular formula C27H43N5O3 and a molecular weight of 485.67 g/mol. Its IUPAC name is (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

Molecular Properties

Compound Name(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
PubChem CID145499074
Molecular FormulaC27H43N5O3
Molecular Weight485.67 g/mol
Exact Mass485.34
IUPAC Name(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESCCCC/C=C1\C(C2CC2)NCCOc2c(CC)ccnc2CCCNC(=O)CNC(=O)CN1C
InChIInChI=1S/C27H43N5O3/c1-4-6-7-10-23-26(21-11-12-21)30-16-17-35-27-20(5-2)13-15-28-22(27)9-8-14-29-24(33)18-31-25(34)19-32(23)3/h10,13,15,21,26,30H,4-9,11-12,14,16-19H2,1-3H3,(H,29,33)(H,31,34)/b23-10+
InChIKeyNACSEXGKKKRGCH-AUEPDCJTSA-N
XLogP2.58
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione with MolForge

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Related Compounds

6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
CID 145498861
(12E)-13-cyclopropyl-11,16-dimethyl-23-propyl-12-propylidene-5,8,11,14-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-6,9-dione
CID 145499040
(12E)-13-cyclopropyl-11,16-dimethyl-23-propyl-12-propylidene-5,8,11,14-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-6,9-dione;2-methylpropane
CID 145499039
6-cyclopropyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 143168913
13-cyclopropyl-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[14.7.2.020,24]pentacosa-1(23),20(24),21-triene-6,9,12-trione
CID 143168394
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 143168872
(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one
CID 145499049
(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione
CID 59778892
6-cyclopropyl-3,3,8-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 145499064
(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 143377061
3-cyclopropyl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 82744928

Frequently Asked Questions

What is the IUPAC name of (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The IUPAC name of (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (CID 145499074) is (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.
What is the SMILES notation for (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The canonical SMILES for (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is CCCC/C=C1\C(C2CC2)NCCOc2c(CC)ccnc2CCCNC(=O)CNC(=O)CN1C.
What is the InChIKey of (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The InChIKey is NACSEXGKKKRGCH-AUEPDCJTSA-N. The full InChI is InChI=1S/C27H43N5O3/c1-4-6-7-10-23-26(21-11-12-21)30-16-17-35-27-20(5-2)13-15-28-22(27)9-8-14-29-24(33)18-31-25(34)19-32(23)3/h10,13,15,21,26,30H,4-9,11-12,14,16-19H2,1-3H3,(H,29,33)(H,31,34)/b23-10+.
What are the key properties of (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione has a molecular weight of 485.67 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is sourced from PubChem (CID 145499074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).