tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde

tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde (PubChem CID 157183581) has the molecular formula C58H67BrCl2N10O6 and a molecular weight of 1151.05 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name	tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde
PubChem CID	157183581
Molecular Formula	C58H67BrCl2N10O6
Molecular Weight	1151.05 g/mol
Exact Mass	1148.38
IUPAC Name	tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde
SMILES	CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cc1ncn(C)c1C(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1ncn(C)c1C=O
InChI	InChI=1S/C29H34ClN5O3.C23H25BrClN3O2.C6H8N2O/c1-18-25(33(5)17-32-18)27(36)23-15-19-7-6-10-31-24(19)26(21-9-8-20(30)16-22(21)23)34-11-13-35(14-12-34)28(37)38-29(2,3)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-5-6(3-9)8(2)4-7-5/h6-10,15-17,26-27,36H,11-14H2,1-5H3;4-8,13-14,21H,9-12H2,1-3H3;3-4H,1-2H3/t26-,27?;21-;/m00./s1
InChIKey	AOVRPPPRKCOCEZ-WHKQGGDOSA-N
XLogP	11.13
TPSA	164.28 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	5
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.05
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde?

The IUPAC name of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde (CID 157183581) is tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde.

What is the SMILES notation for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde?

The canonical SMILES for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde is CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cc1ncn(C)c1C(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1ncn(C)c1C=O.

What is the InChIKey of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde?

The InChIKey is AOVRPPPRKCOCEZ-WHKQGGDOSA-N. The full InChI is InChI=1S/C29H34ClN5O3.C23H25BrClN3O2.C6H8N2O/c1-18-25(33(5)17-32-18)27(36)23-15-19-7-6-10-31-24(19)26(21-9-8-20(30)16-22(21)23)34-11-13-35(14-12-34)28(37)38-29(2,3)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-5-6(3-9)8(2)4-7-5/h6-10,15-17,26-27,36H,11-14H2,1-5H3;4-8,13-14,21H,9-12H2,1-3H3;3-4H,1-2H3/t26-,27?;21-;/m00./s1.

What are the key properties of tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde?

Where does this data come from?

All data for tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(3,5-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;3,5-dimethylimidazole-4-carbaldehyde is sourced from PubChem (CID 157183581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).