naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate

C31H31N5O4 — CID 135217204

IUPACnaphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccc6ccccc6c5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C31H31N5O4/c1-19-15-26(30-32-20(2)29(36(30)34-19)23-10-12-27(38-3)28(17-23)39-4)35-14-13-24(18-35)33-31(37)40-25-11-9-21-7-5-6-8-22(21)16-25/h5-12,15-17,24H,13-14,18H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyKHAOETLEQRZSCD-XMMPIXPASA-N
MW537.62 g/mol
LogP5.55
Rot. Bonds6

About naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate

naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135217204) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
PubChem CID135217204
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namenaphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccc6ccccc6c5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C31H31N5O4/c1-19-15-26(30-32-20(2)29(36(30)34-19)23-10-12-27(38-3)28(17-23)39-4)35-14-13-24(18-35)33-31(37)40-25-11-9-21-7-5-6-8-22(21)16-25/h5-12,15-17,24H,13-14,18H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyKHAOETLEQRZSCD-XMMPIXPASA-N
XLogP5.55
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (CID 135217204) is naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccc6ccccc6c5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KHAOETLEQRZSCD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31N5O4/c1-19-15-26(30-32-20(2)29(36(30)34-19)23-10-12-27(38-3)28(17-23)39-4)35-14-13-24(18-35)33-31(37)40-25-11-9-21-7-5-6-8-22(21)16-25/h5-12,15-17,24H,13-14,18H2,1-4H3,(H,33,37)/t24-/m1/s1.
What are the key properties of naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135217204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).