6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid

C34H47ClN2O3 — CID 135359054

IUPAC6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)Cc6cc(C(N)=O)c(Cl)nc6C(C)(C)C5CCC43C)C2C1C
InChIInChI=1S/C34H47ClN2O3/c1-18-10-13-34(29(39)40)15-14-32(6)22(25(34)19(18)2)8-9-24-31(5)17-20-16-21(28(36)38)27(35)37-26(20)30(3,4)23(31)11-12-33(24,32)7/h8,16,18-19,23-25H,9-15,17H2,1-7H3,(H2,36,38)(H,39,40)
InChIKeyUKDKYJOOXQPUOV-UHFFFAOYSA-N
MW567.21 g/mol
LogP7.59
Rot. Bonds2

About 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid

6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid (PubChem CID 135359054) has the molecular formula C34H47ClN2O3 and a molecular weight of 567.21 g/mol. Its IUPAC name is 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid.

Molecular Properties

Compound Name6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
PubChem CID135359054
Molecular FormulaC34H47ClN2O3
Molecular Weight567.21 g/mol
Exact Mass566.33
IUPAC Name6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)Cc6cc(C(N)=O)c(Cl)nc6C(C)(C)C5CCC43C)C2C1C
InChIInChI=1S/C34H47ClN2O3/c1-18-10-13-34(29(39)40)15-14-32(6)22(25(34)19(18)2)8-9-24-31(5)17-20-16-21(28(36)38)27(35)37-26(20)30(3,4)23(31)11-12-33(24,32)7/h8,16,18-19,23-25H,9-15,17H2,1-7H3,(H2,36,38)(H,39,40)
InChIKeyUKDKYJOOXQPUOV-UHFFFAOYSA-N
XLogP7.59
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid with MolForge

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Related Compounds

(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 129072419
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-6-(hydroxyiminomethyl)-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 129072459
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681552
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-oxo-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),7,24-triene-18-carboxylic acid
CID 137241305
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(hydroxymethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 71454700
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-piperidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid
CID 129072373
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-5-phenoxy-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
CID 129072408
(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 5316084
(1S,2R,4aR,6aR,6aR,6bS,8aS,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 125032747

Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The IUPAC name of 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid (CID 135359054) is 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid.
What is the SMILES notation for 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The canonical SMILES for 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)Cc6cc(C(N)=O)c(Cl)nc6C(C)(C)C5CCC43C)C2C1C.
What is the InChIKey of 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
The InChIKey is UKDKYJOOXQPUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN2O3/c1-18-10-13-34(29(39)40)15-14-32(6)22(25(34)19(18)2)8-9-24-31(5)17-20-16-21(28(36)38)27(35)37-26(20)30(3,4)23(31)11-12-33(24,32)7/h8,16,18-19,23-25H,9-15,17H2,1-7H3,(H2,36,38)(H,39,40).
What are the key properties of 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid?
6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid has a molecular weight of 567.21 g/mol, XLogP of 7.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid is sourced from PubChem (CID 135359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).