4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide

C41H47N11O3 — CID 177347525

About 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide

4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide (PubChem CID 177347525) has the molecular formula C41H47N11O3 and a molecular weight of 741.90 g/mol. Its IUPAC name is 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
• PubChem CID: 177347525
• Molecular Formula: C41H47N11O3
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.39
• IUPAC Name: 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
• SMILES: CC[C@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4C[C@H]5CC[C@@H]4C5)n3)C2)-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C41H47N11O3/c1-3-34-38-30(18-42-52(38)28-21-50(22-28)20-26-6-4-9-32(43-26)41(55)51-19-23-10-15-27(51)16-23)29-7-5-8-31(37(29)49(34)2)45-33-17-35(46-39(53)24-11-12-24)47-48-36(33)40(54)44-25-13-14-25/h4-9,17-18,23-25,27-28,34H,3,10-16,19-22H2,1-2H3,(H,44,54)(H2,45,46,47,53)/t23-,27+,34-/m0/s1
• InChIKey: LTMNIMUIIKSVGI-QEMZGQDQSA-N
• XLogP: 5.30
• TPSA: 153.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide?

The IUPAC name of 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide (CID 177347525) is 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide.

What is the SMILES notation for 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide?

The canonical SMILES for 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide is CC[C@H]1c2c(cnn2C2CN(Cc3cccc(C(=O)N4C[C@H]5CC[C@@H]4C5)n3)C2)-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(=O)NC3CC3)c2N1C.

What is the InChIKey of 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide?

The InChIKey is LTMNIMUIIKSVGI-QEMZGQDQSA-N. The full InChI is InChI=1S/C41H47N11O3/c1-3-34-38-30(18-42-52(38)28-21-50(22-28)20-26-6-4-9-32(43-26)41(55)51-19-23-10-15-27(51)16-23)29-7-5-8-31(37(29)49(34)2)45-33-17-35(46-39(53)24-11-12-24)47-48-36(33)40(54)44-25-13-14-25/h4-9,17-18,23-25,27-28,34H,3,10-16,19-22H2,1-2H3,(H,44,54)(H2,45,46,47,53)/t23-,27+,34-/m0/s1.

What are the key properties of 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide?

4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide has a molecular weight of 741.90 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-3-[1-[[6-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide is sourced from PubChem (CID 177347525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).