butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate

C43H51NO5 — CID 135234468

IUPACbutyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
SMILESCCCCCCCCCCCCN1C(=O)c2ccc3c4ccc(OCCCC)c5c(C(=O)OCCCC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C43H51NO5/c1-4-7-10-11-12-13-14-15-16-17-26-44-41(45)33-21-18-29-31-20-23-35(43(47)49-28-9-6-3)40-36(48-27-8-5-2)25-24-32(38(31)40)30-19-22-34(42(44)46)39(33)37(29)30/h18-25H,4-17,26-28H2,1-3H3
InChIKeyAUKRVYUXRFGGDS-UHFFFAOYSA-N
MW661.88 g/mol
LogP11.39
Rot. Bonds19

About butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate

butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate (PubChem CID 135234468) has the molecular formula C43H51NO5 and a molecular weight of 661.88 g/mol. Its IUPAC name is butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate.

Molecular Properties

Compound Namebutyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
PubChem CID135234468
Molecular FormulaC43H51NO5
Molecular Weight661.88 g/mol
Exact Mass661.38
IUPAC Namebutyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
SMILESCCCCCCCCCCCCN1C(=O)c2ccc3c4ccc(OCCCC)c5c(C(=O)OCCCC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C43H51NO5/c1-4-7-10-11-12-13-14-15-16-17-26-44-41(45)33-21-18-29-31-20-23-35(43(47)49-28-9-6-3)40-36(48-27-8-5-2)25-24-32(38(31)40)30-19-22-34(42(44)46)39(33)37(29)30/h18-25H,4-17,26-28H2,1-3H3
InChIKeyAUKRVYUXRFGGDS-UHFFFAOYSA-N
XLogP11.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.88
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate with MolForge

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Related Compounds

7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
heptyl 7-[18-(7-heptoxy-7-oxoheptyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]heptanoate
CID 122231377
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate
CID 167041861
7-(3-aminopropyl)-18-dodecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 156899697
7-methyl-18-tridecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59566460
dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate
CID 122231375
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
bis(7-methyl-18-pentyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone);pentane
CID 158650735

Frequently Asked Questions

What is the IUPAC name of butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate?
The IUPAC name of butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate (CID 135234468) is butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate.
What is the SMILES notation for butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate?
The canonical SMILES for butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate is CCCCCCCCCCCCN1C(=O)c2ccc3c4ccc(OCCCC)c5c(C(=O)OCCCC)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate?
The InChIKey is AUKRVYUXRFGGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51NO5/c1-4-7-10-11-12-13-14-15-16-17-26-44-41(45)33-21-18-29-31-20-23-35(43(47)49-28-9-6-3)40-36(48-27-8-5-2)25-24-32(38(31)40)30-19-22-34(42(44)46)39(33)37(29)30/h18-25H,4-17,26-28H2,1-3H3.
What are the key properties of butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate?
butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate has a molecular weight of 661.88 g/mol, XLogP of 11.39, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate is sourced from PubChem (CID 135234468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).