(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C33H38N10O2 — CID 163273532

IUPAC(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CC5CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C33H38N10O2/c1-20-24-16-35-43(27(24)13-26(36-20)25-15-34-7-6-29(25)44-3)30-14-28-31(32(37-30)42-18-23-12-22(42)19-45-23)38-33(39(28)2)41-10-8-40(9-11-41)17-21-4-5-21/h6-7,13-16,21-23H,4-5,8-12,17-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyGFUGBUMTQPXOGD-DHIUTWEWSA-N
MW606.74 g/mol
LogP3.59
Rot. Bonds7

About (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273532) has the molecular formula C33H38N10O2 and a molecular weight of 606.74 g/mol. Its IUPAC name is (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163273532
Molecular FormulaC33H38N10O2
Molecular Weight606.74 g/mol
Exact Mass606.32
IUPAC Name(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CC5CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C33H38N10O2/c1-20-24-16-35-43(27(24)13-26(36-20)25-15-34-7-6-29(25)44-3)30-14-28-31(32(37-30)42-18-23-12-22(42)19-45-23)38-33(39(28)2)41-10-8-40(9-11-41)17-21-4-5-21/h6-7,13-16,21-23H,4-5,8-12,17-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyGFUGBUMTQPXOGD-DHIUTWEWSA-N
XLogP3.59
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273532) is (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CC5CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is GFUGBUMTQPXOGD-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H38N10O2/c1-20-24-16-35-43(27(24)13-26(36-20)25-15-34-7-6-29(25)44-3)30-14-28-31(32(37-30)42-18-23-12-22(42)19-45-23)38-33(39(28)2)41-10-8-40(9-11-41)17-21-4-5-21/h6-7,13-16,21-23H,4-5,8-12,17-19H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 606.74 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).