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(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C28H35N9O5 — CID 155918323

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

IUPAC(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C4CC4)nn3C)C[C@H]21
InChIInChI=1S/C28H35N9O5/c1-34-23(13-22(31-34)18-4-5-18)28(40)36-14-20-19-6-7-24(41-2)25(12-19)42-11-10-35(26(38)16-37-17-30-32-33-37)9-3-8-29-27(39)21(20)15-36/h6-7,12-13,17-18,20-21H,3-5,8-11,14-16H2,1-2H3,(H,29,39)/t20-,21+/m1/s1
InChIKeyPTCVPHIHAOPSNW-RTWAWAEBSA-N
MW577.65 g/mol
LogP0.58
Rot. Bonds5

About (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155918323) has the molecular formula C28H35N9O5 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155918323
Molecular FormulaC28H35N9O5
Molecular Weight577.65 g/mol
Exact Mass577.28
IUPAC Name(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C4CC4)nn3C)C[C@H]21
InChIInChI=1S/C28H35N9O5/c1-34-23(13-22(31-34)18-4-5-18)28(40)36-14-20-19-6-7-24(41-2)25(12-19)42-11-10-35(26(38)16-37-17-30-32-33-37)9-3-8-29-27(39)21(20)15-36/h6-7,12-13,17-18,20-21H,3-5,8-11,14-16H2,1-2H3,(H,29,39)/t20-,21+/m1/s1
InChIKeyPTCVPHIHAOPSNW-RTWAWAEBSA-N
XLogP0.58
TPSA149.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155918323) is (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C4CC4)nn3C)C[C@H]21.
What is the InChIKey of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is PTCVPHIHAOPSNW-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H35N9O5/c1-34-23(13-22(31-34)18-4-5-18)28(40)36-14-20-19-6-7-24(41-2)25(12-19)42-11-10-35(26(38)16-37-17-30-32-33-37)9-3-8-29-27(39)21(20)15-36/h6-7,12-13,17-18,20-21H,3-5,8-11,14-16H2,1-2H3,(H,29,39)/t20-,21+/m1/s1.
What are the key properties of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 577.65 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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