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2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

C29H28N6O3 — CID 155767037

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?
InChIKeyMRJVCAUGAWUBLV-OIRDZHBESA-N
MW508.58 g/mol
LogP3.39
Rot. Bonds5

About 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (PubChem CID 155767037) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID155767037
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?
InChIKeyMRJVCAUGAWUBLV-OIRDZHBESA-N
XLogP3.39
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (CID 155767037) is 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The InChIKey is MRJVCAUGAWUBLV-OIRDZHBESA-N. The full InChI is InChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?.
What are the key properties of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone has a molecular weight of 508.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is sourced from PubChem (CID 155767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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