7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C20H25ClN6O3 — CID 88873232

IUPAC7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCc1c2c(cc(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CNCC2
InChIInChI=1S/C20H25ClN6O3/c1-12-16-2-4-23-7-13(16)6-17(21)18(12)19(30)26-14(10-28)8-24-20(25-11-22)27-5-3-15(29)9-27/h6,10,14-15,23,29H,2-5,7-9H2,1H3,(H,24,25)(H,26,30)/t14-,15-/m0/s1
InChIKeyPFFQICFQOGTFSR-GJZGRUSLSA-N
MW432.91 g/mol
LogP0.08
Rot. Bonds5

About 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 88873232) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID88873232
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCc1c2c(cc(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CNCC2
InChIInChI=1S/C20H25ClN6O3/c1-12-16-2-4-23-7-13(16)6-17(21)18(12)19(30)26-14(10-28)8-24-20(25-11-22)27-5-3-15(29)9-27/h6,10,14-15,23,29H,2-5,7-9H2,1H3,(H,24,25)(H,26,30)/t14-,15-/m0/s1
InChIKeyPFFQICFQOGTFSR-GJZGRUSLSA-N
XLogP0.08
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 88873232) is 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is Cc1c2c(cc(Cl)c1C(=O)N[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CNCC2.
What is the InChIKey of 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is PFFQICFQOGTFSR-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-12-16-2-4-23-7-13(16)6-17(21)18(12)19(30)26-14(10-28)8-24-20(25-11-22)27-5-3-15(29)9-27/h6,10,14-15,23,29H,2-5,7-9H2,1H3,(H,24,25)(H,26,30)/t14-,15-/m0/s1.
What are the key properties of 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 88873232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).